From 5485d152b6aadcd8cd26fe9b3ce9b29c23011d56 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 04:19:02 +0000 Subject: [PATCH 01/54] Init 3742 --- deepmd/entrypoints/main.py | 2 +- deepmd/main.py | 6 ++++++ deepmd/pt/entrypoints/main.py | 20 +++++++++++++++++++- 3 files changed, 26 insertions(+), 2 deletions(-) diff --git a/deepmd/entrypoints/main.py b/deepmd/entrypoints/main.py index 9f05b9a530..201c804d87 100644 --- a/deepmd/entrypoints/main.py +++ b/deepmd/entrypoints/main.py @@ -53,7 +53,7 @@ def main(args: argparse.Namespace): set_log_handles(args.log_level, Path(args.log_path) if args.log_path else None) dict_args = vars(args) - + if args.command == "test": dict_args["model"] = format_model_suffix( dict_args["model"], diff --git a/deepmd/main.py b/deepmd/main.py index eab23ddb3f..3f50e38564 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -23,6 +23,7 @@ from deepmd.backend.backend import ( Backend, ) +from IPython import embed try: from deepmd._version import version as __version__ @@ -274,6 +275,11 @@ def main_parser() -> argparse.ArgumentParser: default="", help="(Supported backend: PyTorch) Model branch chosen for fine-tuning if multi-task. If not specified, it will re-init the fitting net.", ) + parser_train.add_argument( + "--list-model-branch", + action="store_true", + help="(Supported backend: PyTorch) List model branches of a pretrained model." + ) parser_train.add_argument( "--force-load", action="store_true", diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index eafce67e84..a69c344332 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -68,7 +68,11 @@ from deepmd.utils.path import ( DPPath, ) +from deepmd.pt.utils import ( + env, +) from deepmd.utils.summary import SummaryPrinter as BaseSummaryPrinter +from IPython import embed log = logging.getLogger(__name__) @@ -309,7 +313,21 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): log.info("DeepMD version: %s", __version__) if FLAGS.command == "train": - train(FLAGS) + if FLAGS.list_model_branch: + assert FLAGS.finetune is not None, \ + f"When using --list-model-branch, please use --finetune" + state_dict = torch.load(FLAGS.finetune, map_location=env.DEVICE) + if "model" in state_dict: + state_dict = state_dict["model"] + model_params = state_dict["_extra_state"]["model_params"] + finetune_from_multi_task = "model_dict" in model_params + # Pretrained model must be multitask mode + assert finetune_from_multi_task, \ + f"When using --list-model-branch, the pretrained model must be multitask model" + model_branch = list(model_params["model_dict"].keys()) + log.info(f"Available model branches are {model_branch}") + else: + train(FLAGS) elif FLAGS.command == "freeze": if Path(FLAGS.checkpoint_folder).is_dir(): checkpoint_path = Path(FLAGS.checkpoint_folder) From 1ecb898e81e1f6db236d2d7e452cac95b2df863b Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 04:24:34 +0000 Subject: [PATCH 02/54] change trival error --- deepmd/entrypoints/main.py | 2 +- deepmd/main.py | 1 - deepmd/pt/entrypoints/main.py | 1 - 3 files changed, 1 insertion(+), 3 deletions(-) diff --git a/deepmd/entrypoints/main.py b/deepmd/entrypoints/main.py index 201c804d87..9f05b9a530 100644 --- a/deepmd/entrypoints/main.py +++ b/deepmd/entrypoints/main.py @@ -53,7 +53,7 @@ def main(args: argparse.Namespace): set_log_handles(args.log_level, Path(args.log_path) if args.log_path else None) dict_args = vars(args) - + if args.command == "test": dict_args["model"] = format_model_suffix( dict_args["model"], diff --git a/deepmd/main.py b/deepmd/main.py index 3f50e38564..5d408d0341 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -23,7 +23,6 @@ from deepmd.backend.backend import ( Backend, ) -from IPython import embed try: from deepmd._version import version as __version__ diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index a69c344332..30f9dad133 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -72,7 +72,6 @@ env, ) from deepmd.utils.summary import SummaryPrinter as BaseSummaryPrinter -from IPython import embed log = logging.getLogger(__name__) From c684419daa1f58f45a9016ecf84942b76c4a831f Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 04:25:58 +0000 Subject: [PATCH 03/54] change help info --- deepmd/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/main.py b/deepmd/main.py index 5d408d0341..2fec823a60 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -277,7 +277,7 @@ def main_parser() -> argparse.ArgumentParser: parser_train.add_argument( "--list-model-branch", action="store_true", - help="(Supported backend: PyTorch) List model branches of a pretrained model." + help="(Supported backend: PyTorch) List model branches of a multitask pretrained model." ) parser_train.add_argument( "--force-load", From f5dea365f4c85a13f050bad3b81cc542702d39a6 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 May 2024 04:35:15 +0000 Subject: [PATCH 04/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/main.py | 2 +- deepmd/pt/entrypoints/main.py | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index 2fec823a60..43059a41c6 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -277,7 +277,7 @@ def main_parser() -> argparse.ArgumentParser: parser_train.add_argument( "--list-model-branch", action="store_true", - help="(Supported backend: PyTorch) List model branches of a multitask pretrained model." + help="(Supported backend: PyTorch) List model branches of a multitask pretrained model.", ) parser_train.add_argument( "--force-load", diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 30f9dad133..518a11987d 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -44,6 +44,9 @@ from deepmd.pt.train import ( training, ) +from deepmd.pt.utils import ( + env, +) from deepmd.pt.utils.dataloader import ( DpLoaderSet, ) @@ -68,9 +71,6 @@ from deepmd.utils.path import ( DPPath, ) -from deepmd.pt.utils import ( - env, -) from deepmd.utils.summary import SummaryPrinter as BaseSummaryPrinter log = logging.getLogger(__name__) @@ -313,16 +313,16 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): if FLAGS.command == "train": if FLAGS.list_model_branch: - assert FLAGS.finetune is not None, \ - f"When using --list-model-branch, please use --finetune" + assert ( + FLAGS.finetune is not None + ), "When using --list-model-branch, please use --finetune" state_dict = torch.load(FLAGS.finetune, map_location=env.DEVICE) if "model" in state_dict: state_dict = state_dict["model"] model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params # Pretrained model must be multitask mode - assert finetune_from_multi_task, \ - f"When using --list-model-branch, the pretrained model must be multitask model" + assert finetune_from_multi_task, "When using --list-model-branch, the pretrained model must be multitask model" model_branch = list(model_params["model_dict"].keys()) log.info(f"Available model branches are {model_branch}") else: From 09d2fecff59fc79fc29606e41303f1f0e82e097f Mon Sep 17 00:00:00 2001 From: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> Date: Mon, 20 May 2024 13:02:20 +0800 Subject: [PATCH 05/54] Update deepmd/pt/entrypoints/main.py Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> --- deepmd/pt/entrypoints/main.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 518a11987d..faa606e986 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -315,14 +315,14 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): if FLAGS.list_model_branch: assert ( FLAGS.finetune is not None - ), "When using --list-model-branch, please use --finetune" + ), "Error: The '--list-model-branch' option requires the '--finetune' argument to specify the model." state_dict = torch.load(FLAGS.finetune, map_location=env.DEVICE) if "model" in state_dict: state_dict = state_dict["model"] model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params # Pretrained model must be multitask mode - assert finetune_from_multi_task, "When using --list-model-branch, the pretrained model must be multitask model" + assert finetune_from_multi_task, "Error: The '--list-model-branch' option requires a multitask pretrained model. The provided model does not meet this criterion." model_branch = list(model_params["model_dict"].keys()) log.info(f"Available model branches are {model_branch}") else: From 6a8b1b435f71770a3dd6bf50ab4b607f33b35a6e Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 06:12:36 +0000 Subject: [PATCH 06/54] init 3741 --- deepmd/pt/train/training.py | 2 ++ deepmd/pt/utils/finetune.py | 1 + 2 files changed, 3 insertions(+) diff --git a/deepmd/pt/train/training.py b/deepmd/pt/train/training.py index 4056b30d87..9056fee19a 100644 --- a/deepmd/pt/train/training.py +++ b/deepmd/pt/train/training.py @@ -83,6 +83,7 @@ ) log = logging.getLogger(__name__) +from IPython import embed class Trainer: @@ -533,6 +534,7 @@ def update_single_finetune_params( _origin_state_dict[new_key].clone().detach() ) + embed() if not self.multi_task: model_key = "Default" model_key_from = self.finetune_links[model_key] diff --git a/deepmd/pt/utils/finetune.py b/deepmd/pt/utils/finetune.py index 2de4214070..b8f089ca6a 100644 --- a/deepmd/pt/utils/finetune.py +++ b/deepmd/pt/utils/finetune.py @@ -5,6 +5,7 @@ ) import torch +from IPython import embed from deepmd.pt.utils import ( env, From be6b71c51d09f29f8423e5e35794e3a45b88273d Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 06:37:19 +0000 Subject: [PATCH 07/54] Add doc --- doc/train/finetuning.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/train/finetuning.md b/doc/train/finetuning.md index 79ca8cdea4..273cb0f8dc 100644 --- a/doc/train/finetuning.md +++ b/doc/train/finetuning.md @@ -99,11 +99,11 @@ $ dp --pt train input.json --finetune multitask_pretrained.pt --model-branch CHO ``` :::{note} -To check the available model branches, you can typically refer to the documentation of the pre-trained model. -If you're still unsure about the available branches, you can try inputting an arbitrary branch name. -This will prompt an error message that displays a list of all the available model branches. +One can check the available model branches in multi-task pre-trained model by refering to the documentation of the pre-trained model or by using the following command: -Please note that this feature will be improved in the upcoming version to provide a more user-friendly experience. +```bash +$ dp --pt train input.json --finetune multitask_pretrained.pt --list-model-branch +``` ::: This command will start fine-tuning based on the pre-trained model's descriptor and the selected branch's fitting net. From c30ac5a191eed5eee343908d0540c22f49070928 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 May 2024 06:38:39 +0000 Subject: [PATCH 08/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- doc/train/finetuning.md | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/train/finetuning.md b/doc/train/finetuning.md index 273cb0f8dc..7c2a6b2394 100644 --- a/doc/train/finetuning.md +++ b/doc/train/finetuning.md @@ -104,6 +104,7 @@ One can check the available model branches in multi-task pre-trained model by re ```bash $ dp --pt train input.json --finetune multitask_pretrained.pt --list-model-branch ``` + ::: This command will start fine-tuning based on the pre-trained model's descriptor and the selected branch's fitting net. From 8a8f027be774d9e9c2b0154b3584e2cd3c076634 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 09:03:50 +0000 Subject: [PATCH 09/54] Change list-model-branch to command --- deepmd/main.py | 17 +++++++++++++++++ deepmd/pt/entrypoints/main.py | 11 +++++++++++ deepmd/pt/train/training.py | 2 +- 3 files changed, 29 insertions(+), 1 deletion(-) diff --git a/deepmd/main.py b/deepmd/main.py index 43059a41c6..e6f4de6359 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -756,6 +756,22 @@ def main_parser() -> argparse.ArgumentParser: ) parser_convert_backend.add_argument("INPUT", help="The input model file.") parser_convert_backend.add_argument("OUTPUT", help="The output model file.") + + # check available model branches + parser_list_model_branch = subparsers.add_parser( + "list-model-branch", + parents=[parser_log], + help="Check the available model branches in multi-task pre-trained model", + formatter_class=RawTextArgumentDefaultsHelpFormatter, + epilog=textwrap.dedent( + """\ + examples: + dp --pt list-model-branch model.pt + """ + ), + ) + parser_list_model_branch.add_argument("INPUT", help="The input multi-task pre-trained model file") + return parser @@ -813,6 +829,7 @@ def main(): "compress", "convert-from", "train-nvnmd", + "list-model-branch" ): deepmd_main = BACKENDS[args.backend]().entry_point_hook elif args.command is None: diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 518a11987d..3013c35253 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -74,6 +74,7 @@ from deepmd.utils.summary import SummaryPrinter as BaseSummaryPrinter log = logging.getLogger(__name__) +from IPython import embed def get_trainer( @@ -336,6 +337,16 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): FLAGS.model = FLAGS.checkpoint_folder FLAGS.output = str(Path(FLAGS.output).with_suffix(".pth")) freeze(FLAGS) + elif FLAGS.command == "list-model-branch": + state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) + if "model" in state_dict: + state_dict = state_dict["model"] + model_params = state_dict["_extra_state"]["model_params"] + finetune_from_multi_task = "model_dict" in model_params + # Pretrained model must be multitask mode + assert finetune_from_multi_task, "When using --list-model-branch, the pretrained model must be multitask model" + model_branch = list(model_params["model_dict"].keys()) + log.info(f"Available model branches are {model_branch}") else: raise RuntimeError(f"Invalid command {FLAGS.command}!") diff --git a/deepmd/pt/train/training.py b/deepmd/pt/train/training.py index 9056fee19a..2ba7789821 100644 --- a/deepmd/pt/train/training.py +++ b/deepmd/pt/train/training.py @@ -519,6 +519,7 @@ def update_single_finetune_params( for i in _random_state_dict.keys() if i != "_extra_state" and f".{_model_key}." in i ] + embed() for item_key in target_keys: if _new_fitting and ".fitting_net." in item_key: # print(f'Keep {item_key} in old model!') @@ -534,7 +535,6 @@ def update_single_finetune_params( _origin_state_dict[new_key].clone().detach() ) - embed() if not self.multi_task: model_key = "Default" model_key_from = self.finetune_links[model_key] From 50b00090e1ac2777faf84446f5d4e04bcef55188 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 May 2024 09:06:22 +0000 Subject: [PATCH 10/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/main.py | 6 ++++-- deepmd/pt/entrypoints/main.py | 3 +-- deepmd/pt/train/training.py | 4 +++- deepmd/pt/utils/finetune.py | 1 - 4 files changed, 8 insertions(+), 6 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index e6f4de6359..0a429e3f9e 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -770,7 +770,9 @@ def main_parser() -> argparse.ArgumentParser: """ ), ) - parser_list_model_branch.add_argument("INPUT", help="The input multi-task pre-trained model file") + parser_list_model_branch.add_argument( + "INPUT", help="The input multi-task pre-trained model file" + ) return parser @@ -829,7 +831,7 @@ def main(): "compress", "convert-from", "train-nvnmd", - "list-model-branch" + "list-model-branch", ): deepmd_main = BACKENDS[args.backend]().entry_point_hook elif args.command is None: diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index b47f07f847..1144c09748 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -74,7 +74,6 @@ from deepmd.utils.summary import SummaryPrinter as BaseSummaryPrinter log = logging.getLogger(__name__) -from IPython import embed def get_trainer( @@ -346,7 +345,7 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): # Pretrained model must be multitask mode assert finetune_from_multi_task, "When using --list-model-branch, the pretrained model must be multitask model" model_branch = list(model_params["model_dict"].keys()) - log.info(f"Available model branches are {model_branch}") + log.info(f"Available model branches are {model_branch}") else: raise RuntimeError(f"Invalid command {FLAGS.command}!") diff --git a/deepmd/pt/train/training.py b/deepmd/pt/train/training.py index 2ba7789821..22eba6c700 100644 --- a/deepmd/pt/train/training.py +++ b/deepmd/pt/train/training.py @@ -83,7 +83,9 @@ ) log = logging.getLogger(__name__) -from IPython import embed +from IPython import ( + embed, +) class Trainer: diff --git a/deepmd/pt/utils/finetune.py b/deepmd/pt/utils/finetune.py index b8f089ca6a..2de4214070 100644 --- a/deepmd/pt/utils/finetune.py +++ b/deepmd/pt/utils/finetune.py @@ -5,7 +5,6 @@ ) import torch -from IPython import embed from deepmd.pt.utils import ( env, From fbe438bb8aa4e61d04a5557aa93e065aecd59e8f Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 09:13:04 +0000 Subject: [PATCH 11/54] delete useless info --- deepmd/main.py | 1 - deepmd/pt/entrypoints/main.py | 19 +------------------ deepmd/pt/train/training.py | 2 -- doc/train/finetuning.md | 2 +- 4 files changed, 2 insertions(+), 22 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index e6f4de6359..915e7ca3bc 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -771,7 +771,6 @@ def main_parser() -> argparse.ArgumentParser: ), ) parser_list_model_branch.add_argument("INPUT", help="The input multi-task pre-trained model file") - return parser diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index b47f07f847..c765bdfcce 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -44,9 +44,6 @@ from deepmd.pt.train import ( training, ) -from deepmd.pt.utils import ( - env, -) from deepmd.pt.utils.dataloader import ( DpLoaderSet, ) @@ -313,21 +310,7 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): log.info("DeepMD version: %s", __version__) if FLAGS.command == "train": - if FLAGS.list_model_branch: - assert ( - FLAGS.finetune is not None - ), "Error: The '--list-model-branch' option requires the '--finetune' argument to specify the model." - state_dict = torch.load(FLAGS.finetune, map_location=env.DEVICE) - if "model" in state_dict: - state_dict = state_dict["model"] - model_params = state_dict["_extra_state"]["model_params"] - finetune_from_multi_task = "model_dict" in model_params - # Pretrained model must be multitask mode - assert finetune_from_multi_task, "Error: The '--list-model-branch' option requires a multitask pretrained model. The provided model does not meet this criterion." - model_branch = list(model_params["model_dict"].keys()) - log.info(f"Available model branches are {model_branch}") - else: - train(FLAGS) + train(FLAGS) elif FLAGS.command == "freeze": if Path(FLAGS.checkpoint_folder).is_dir(): checkpoint_path = Path(FLAGS.checkpoint_folder) diff --git a/deepmd/pt/train/training.py b/deepmd/pt/train/training.py index 2ba7789821..4056b30d87 100644 --- a/deepmd/pt/train/training.py +++ b/deepmd/pt/train/training.py @@ -83,7 +83,6 @@ ) log = logging.getLogger(__name__) -from IPython import embed class Trainer: @@ -519,7 +518,6 @@ def update_single_finetune_params( for i in _random_state_dict.keys() if i != "_extra_state" and f".{_model_key}." in i ] - embed() for item_key in target_keys: if _new_fitting and ".fitting_net." in item_key: # print(f'Keep {item_key} in old model!') diff --git a/doc/train/finetuning.md b/doc/train/finetuning.md index 7c2a6b2394..7e25aa260c 100644 --- a/doc/train/finetuning.md +++ b/doc/train/finetuning.md @@ -102,7 +102,7 @@ $ dp --pt train input.json --finetune multitask_pretrained.pt --model-branch CHO One can check the available model branches in multi-task pre-trained model by refering to the documentation of the pre-trained model or by using the following command: ```bash -$ dp --pt train input.json --finetune multitask_pretrained.pt --list-model-branch +$ dp --pt list-model-branch multitask_pretrained.pt ``` ::: From acb2a6718086c46f20785818579b9db08a4870f6 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 09:16:13 +0000 Subject: [PATCH 12/54] Solve comflict 2 --- deepmd/main.py | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index ff6bfb60b7..b2cdad5935 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -274,11 +274,6 @@ def main_parser() -> argparse.ArgumentParser: default="", help="(Supported backend: PyTorch) Model branch chosen for fine-tuning if multi-task. If not specified, it will re-init the fitting net.", ) - parser_train.add_argument( - "--list-model-branch", - action="store_true", - help="(Supported backend: PyTorch) List model branches of a multitask pretrained model.", - ) parser_train.add_argument( "--force-load", action="store_true", @@ -770,14 +765,7 @@ def main_parser() -> argparse.ArgumentParser: """ ), ) -<<<<<<< HEAD parser_list_model_branch.add_argument("INPUT", help="The input multi-task pre-trained model file") -======= - parser_list_model_branch.add_argument( - "INPUT", help="The input multi-task pre-trained model file" - ) - ->>>>>>> 50b00090e1ac2777faf84446f5d4e04bcef55188 return parser From afaa45554bb36c3f56c45289f7a38aa8d07b9012 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 May 2024 09:18:00 +0000 Subject: [PATCH 13/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/main.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/deepmd/main.py b/deepmd/main.py index b2cdad5935..b8fa2cde39 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -765,7 +765,9 @@ def main_parser() -> argparse.ArgumentParser: """ ), ) - parser_list_model_branch.add_argument("INPUT", help="The input multi-task pre-trained model file") + parser_list_model_branch.add_argument( + "INPUT", help="The input multi-task pre-trained model file" + ) return parser From 8568fcf27fabb79f095432127391e3a8eb03b2a1 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 09:18:35 +0000 Subject: [PATCH 14/54] Change doc --- deepmd/pt/entrypoints/main.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 8a51f6d299..d9b08319b4 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -326,7 +326,8 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params # Pretrained model must be multitask mode - assert finetune_from_multi_task, "When using --list-model-branch, the pretrained model must be multitask model" + assert finetune_from_multi_task, "Error: The '--list-model-branch' option requires \ + a multitask pretrained model. The provided model does not meet this criterion" model_branch = list(model_params["model_dict"].keys()) log.info(f"Available model branches are {model_branch}") else: From 84a5f1dc08bd770b2e3b3ddef5d0039f2f1c007a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 May 2024 09:19:49 +0000 Subject: [PATCH 15/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/pt/entrypoints/main.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index d9b08319b4..27636ddd63 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -326,7 +326,9 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params # Pretrained model must be multitask mode - assert finetune_from_multi_task, "Error: The '--list-model-branch' option requires \ + assert ( + finetune_from_multi_task + ), "Error: The '--list-model-branch' option requires \ a multitask pretrained model. The provided model does not meet this criterion" model_branch = list(model_params["model_dict"].keys()) log.info(f"Available model branches are {model_branch}") From 041152d7bf236da00ee3ed0e853d0fc9375e9720 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 20 May 2024 09:27:58 +0000 Subject: [PATCH 16/54] Change assert info --- deepmd/pt/entrypoints/main.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 27636ddd63..d12ea54479 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -47,6 +47,9 @@ from deepmd.pt.utils.dataloader import ( DpLoaderSet, ) +from deepmd.pt.utils import ( + env, +) from deepmd.pt.utils.env import ( DEVICE, ) @@ -326,10 +329,9 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params # Pretrained model must be multitask mode - assert ( - finetune_from_multi_task - ), "Error: The '--list-model-branch' option requires \ - a multitask pretrained model. The provided model does not meet this criterion" + assert finetune_from_multi_task, \ + f"The '--list-model-branch' option requires a multitask pretrained model."\ + f" The provided model does not meet this criterion." model_branch = list(model_params["model_dict"].keys()) log.info(f"Available model branches are {model_branch}") else: From e2547e51979f8bb913490adb4050f71eb7b95117 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 20 May 2024 09:28:31 +0000 Subject: [PATCH 17/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/pt/entrypoints/main.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index d12ea54479..1c768a28de 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -44,12 +44,12 @@ from deepmd.pt.train import ( training, ) -from deepmd.pt.utils.dataloader import ( - DpLoaderSet, -) from deepmd.pt.utils import ( env, ) +from deepmd.pt.utils.dataloader import ( + DpLoaderSet, +) from deepmd.pt.utils.env import ( DEVICE, ) @@ -329,9 +329,10 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params # Pretrained model must be multitask mode - assert finetune_from_multi_task, \ - f"The '--list-model-branch' option requires a multitask pretrained model."\ - f" The provided model does not meet this criterion." + assert finetune_from_multi_task, ( + "The '--list-model-branch' option requires a multitask pretrained model." + " The provided model does not meet this criterion." + ) model_branch = list(model_params["model_dict"].keys()) log.info(f"Available model branches are {model_branch}") else: From 5920a56325637ad278d82077b8ee6bf2a897d624 Mon Sep 17 00:00:00 2001 From: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> Date: Tue, 21 May 2024 11:09:20 +0800 Subject: [PATCH 18/54] Update deepmd/main.py Add "(Supported backend: PyTorch)" in help. Co-authored-by: Jinzhe Zeng Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> --- deepmd/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/main.py b/deepmd/main.py index b8fa2cde39..8ec64147f8 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -756,7 +756,7 @@ def main_parser() -> argparse.ArgumentParser: parser_list_model_branch = subparsers.add_parser( "list-model-branch", parents=[parser_log], - help="Check the available model branches in multi-task pre-trained model", + help="(Supported backend: PyTorch) Check the available model branches in multi-task pre-trained model", formatter_class=RawTextArgumentDefaultsHelpFormatter, epilog=textwrap.dedent( """\ From cce44342ee7efdaa6e41ca5b6dcf83448ae5fa41 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Tue, 21 May 2024 09:39:37 +0000 Subject: [PATCH 19/54] Change to --- deepmd/main.py | 21 +++++++++++++-------- deepmd/pt/entrypoints/main.py | 17 +++++++++-------- 2 files changed, 22 insertions(+), 16 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index 8ec64147f8..44124c941e 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -752,21 +752,26 @@ def main_parser() -> argparse.ArgumentParser: parser_convert_backend.add_argument("INPUT", help="The input model file.") parser_convert_backend.add_argument("OUTPUT", help="The output model file.") - # check available model branches - parser_list_model_branch = subparsers.add_parser( - "list-model-branch", + # * show model ****************************************************************** + parser_show = subparsers.add_parser( + "show", parents=[parser_log], - help="(Supported backend: PyTorch) Check the available model branches in multi-task pre-trained model", + help="(Supported backend: PyTorch) Show the information of a model", formatter_class=RawTextArgumentDefaultsHelpFormatter, epilog=textwrap.dedent( """\ examples: - dp --pt list-model-branch model.pt + dp show model.pt --list-model-branch """ ), ) - parser_list_model_branch.add_argument( - "INPUT", help="The input multi-task pre-trained model file" + parser_show.add_argument( + "INPUT", help="The input model file" + ) + parser_show.add_argument( + "--list-model-branch", + action="store_true", + help="Check the available model branches in multi-task model", ) return parser @@ -825,7 +830,7 @@ def main(): "compress", "convert-from", "train-nvnmd", - "list-model-branch", + "show", ): deepmd_main = BACKENDS[args.backend]().entry_point_hook elif args.command is None: diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 1c768a28de..a7ea6816e7 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -322,19 +322,20 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): FLAGS.model = FLAGS.checkpoint_folder FLAGS.output = str(Path(FLAGS.output).with_suffix(".pth")) freeze(FLAGS) - elif FLAGS.command == "list-model-branch": + elif FLAGS.command == "show": state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) if "model" in state_dict: state_dict = state_dict["model"] model_params = state_dict["_extra_state"]["model_params"] finetune_from_multi_task = "model_dict" in model_params - # Pretrained model must be multitask mode - assert finetune_from_multi_task, ( - "The '--list-model-branch' option requires a multitask pretrained model." - " The provided model does not meet this criterion." - ) - model_branch = list(model_params["model_dict"].keys()) - log.info(f"Available model branches are {model_branch}") + if FLAGS.list_model_branch: + # The model must be multitask mode + assert finetune_from_multi_task, ( + "The '--list-model-branch' option requires a multitask model." + " The provided model does not meet this criterion." + ) + model_branch = list(model_params["model_dict"].keys()) + log.info(f"Available model branches are {model_branch}") else: raise RuntimeError(f"Invalid command {FLAGS.command}!") From 76a1f157c44e54ca9b1305cc3da7fb34c6e21c87 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 21 May 2024 09:41:00 +0000 Subject: [PATCH 20/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/main.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index 44124c941e..8ebf3c143d 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -765,9 +765,7 @@ def main_parser() -> argparse.ArgumentParser: """ ), ) - parser_show.add_argument( - "INPUT", help="The input model file" - ) + parser_show.add_argument("INPUT", help="The input model file") parser_show.add_argument( "--list-model-branch", action="store_true", From 83e3f3d05d33b4c5d0753df2be80a74c4768a31b Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Tue, 21 May 2024 09:44:25 +0000 Subject: [PATCH 21/54] Change dp --pt list-model-branch model.pt to dp --pt show model.ot --list-model-branch --- doc/train/finetuning.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/train/finetuning.md b/doc/train/finetuning.md index 7e25aa260c..1bdae5ce06 100644 --- a/doc/train/finetuning.md +++ b/doc/train/finetuning.md @@ -102,7 +102,7 @@ $ dp --pt train input.json --finetune multitask_pretrained.pt --model-branch CHO One can check the available model branches in multi-task pre-trained model by refering to the documentation of the pre-trained model or by using the following command: ```bash -$ dp --pt list-model-branch multitask_pretrained.pt +$ dp --pt show multitask_pretrained.pt --list-model-branch ``` ::: From 040921d97e512816580c0ca9ce6ca32ebac51e85 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Wed, 22 May 2024 10:13:30 +0000 Subject: [PATCH 22/54] refactor dp show and add UT --- deepmd/main.py | 8 +- deepmd/pt/entrypoints/main.py | 67 ++++- doc/train/finetuning.md | 2 +- source/tests/pt/test_dp_show.py | 236 ++++++++++++++++++ .../a_0 | Bin 0 -> 152 bytes .../a_1 | Bin 0 -> 152 bytes .../a_2 | Bin 0 -> 152 bytes .../r_0 | Bin 0 -> 152 bytes .../r_1 | Bin 0 -> 152 bytes .../r_2 | Bin 0 -> 152 bytes .../se_e2_a/model_1/O H B/bias_atom_energy | Bin 0 -> 152 bytes .../se_e2_a/model_1/O H B/std_atom_energy | Bin 0 -> 152 bytes .../a_0 | Bin 0 -> 152 bytes .../a_1 | Bin 0 -> 152 bytes .../a_2 | Bin 0 -> 152 bytes .../r_0 | Bin 0 -> 152 bytes .../r_1 | Bin 0 -> 152 bytes .../r_2 | Bin 0 -> 152 bytes .../se_e2_a/model_2/O H B/bias_atom_energy | Bin 0 -> 152 bytes .../se_e2_a/model_2/O H B/std_atom_energy | Bin 0 -> 152 bytes 20 files changed, 293 insertions(+), 20 deletions(-) create mode 100644 source/tests/pt/test_dp_show.py create mode 100644 source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_0 create mode 100644 source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_1 create mode 100644 source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_2 create mode 100644 source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/r_0 create mode 100644 source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/r_1 create mode 100644 source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/r_2 create mode 100644 source/tests/se_e2_a/model_1/O H B/bias_atom_energy create mode 100644 source/tests/se_e2_a/model_1/O H B/std_atom_energy create mode 100644 source/tests/se_e2_a/model_2/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_0 create mode 100644 source/tests/se_e2_a/model_2/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_1 create mode 100644 source/tests/se_e2_a/model_2/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_2 create mode 100644 source/tests/se_e2_a/model_2/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/r_0 create mode 100644 source/tests/se_e2_a/model_2/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/r_1 create mode 100644 source/tests/se_e2_a/model_2/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/r_2 create mode 100644 source/tests/se_e2_a/model_2/O H B/bias_atom_energy create mode 100644 source/tests/se_e2_a/model_2/O H B/std_atom_energy diff --git a/deepmd/main.py b/deepmd/main.py index 8ebf3c143d..57488e873a 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -765,12 +765,8 @@ def main_parser() -> argparse.ArgumentParser: """ ), ) - parser_show.add_argument("INPUT", help="The input model file") - parser_show.add_argument( - "--list-model-branch", - action="store_true", - help="Check the available model branches in multi-task model", - ) + parser_show.add_argument("INPUT", help="The input checkpoint file or frozen model file") + parser_show.add_argument('ATTRIBUTES', choices=['model-branch', 'type-map', 'descriptor', 'fitting-net'], nargs="+") return parser diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index a7ea6816e7..4f915cace8 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -299,6 +299,59 @@ def freeze(FLAGS): extra_files, ) +def show(FLAGS): + if FLAGS.INPUT.split(".")[-1] == "pt": + state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) + if "model" in state_dict: + state_dict = state_dict["model"] + model_params = state_dict["_extra_state"]["model_params"] + elif FLAGS.INPUT.split(".")[-1] == "pth": + model_params_string = torch.jit.load(FLAGS.INPUT, map_location=env.DEVICE).model_def_script + model_params = json.loads(model_params_string) + else: + raise RuntimeError ( + "The model provided must be a checkpoint file with a .pt extension " + "or a frozen model with a .pth extension" + ) + model_is_multi_task = "model_dict" in model_params + log.info("This is a multitask model") if model_is_multi_task else log.info("This is a singletask model") + + if 'model-branch' in FLAGS.ATTRIBUTES: + # The model must be multitask mode + if not model_is_multi_task: + raise RuntimeError ( + "The 'model-branch' option requires a multitask model." + " The provided model does not meet this criterion." + ) + model_branches = list(model_params["model_dict"].keys()) + log.info(f"Available model branches are {model_branches}") + if "type-map" in FLAGS.ATTRIBUTES: + if model_is_multi_task: + model_branches = list(model_params["model_dict"].keys()) + for branch in model_branches: + type_map = model_params["model_dict"][branch]["type_map"] + log.info(f"The type_map of branch {branch} is {type_map}") + else: + type_map = model_params["type_map"] + log.info(f"The type_map is {type_map}") + if "descriptor" in FLAGS.ATTRIBUTES: + if model_is_multi_task: + model_branches = list(model_params["model_dict"].keys()) + for branch in model_branches: + descriptor = model_params["model_dict"][branch]["descriptor"] + log.info(f"The descriptor parameter of branch {branch} is {descriptor}") + else: + descriptor = model_params["descriptor"] + log.info(f"The descriptor parameter is {descriptor}") + if "fitting-net" in FLAGS.ATTRIBUTES: + if model_is_multi_task: + model_branches = list(model_params["model_dict"].keys()) + for branch in model_branches: + fitting_net = model_params["model_dict"][branch]["fitting_net"] + log.info(f"The fitting_net parameter of branch {branch} is {fitting_net}") + else: + fitting_net = model_params["fitting_net"] + log.info(f"The fitting_net parameter is {fitting_net}") @record def main(args: Optional[Union[List[str], argparse.Namespace]] = None): @@ -323,19 +376,7 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None): FLAGS.output = str(Path(FLAGS.output).with_suffix(".pth")) freeze(FLAGS) elif FLAGS.command == "show": - state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) - if "model" in state_dict: - state_dict = state_dict["model"] - model_params = state_dict["_extra_state"]["model_params"] - finetune_from_multi_task = "model_dict" in model_params - if FLAGS.list_model_branch: - # The model must be multitask mode - assert finetune_from_multi_task, ( - "The '--list-model-branch' option requires a multitask model." - " The provided model does not meet this criterion." - ) - model_branch = list(model_params["model_dict"].keys()) - log.info(f"Available model branches are {model_branch}") + show(FLAGS) else: raise RuntimeError(f"Invalid command {FLAGS.command}!") diff --git a/doc/train/finetuning.md b/doc/train/finetuning.md index 1bdae5ce06..77630720c7 100644 --- a/doc/train/finetuning.md +++ b/doc/train/finetuning.md @@ -102,7 +102,7 @@ $ dp --pt train input.json --finetune multitask_pretrained.pt --model-branch CHO One can check the available model branches in multi-task pre-trained model by refering to the documentation of the pre-trained model or by using the following command: ```bash -$ dp --pt show multitask_pretrained.pt --list-model-branch +$ dp --pt show multitask_pretrained.pt model-branch ``` ::: diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py new file mode 100644 index 0000000000..4e7a3149ae --- /dev/null +++ b/source/tests/pt/test_dp_show.py @@ -0,0 +1,236 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import json +import os +import shutil +import unittest +import torch +from copy import ( + deepcopy, +) +from pathlib import ( + Path, +) + +from deepmd.pt.utils import ( + env, +) +from deepmd.pt.entrypoints.main import ( + get_trainer, +) +from deepmd.pt.utils.multi_task import ( + preprocess_shared_params, +) + +from .model.test_permutation import ( + model_se_e2_a, +) + +# mock FLAGS object +class FLAGS: + INPUT = "" + ATTRIBUTES = [] + +# mock log +class MockLogger: + def __init__(self): + self.messages = [] + + def info(self, message): + self.messages.append(message) + +# mock show function, the only difference from origin function is +# add `log = MockLogger()` and `return log.messages` +def mock_show(FLAGS): + log = MockLogger() + if FLAGS.INPUT.split(".")[-1] == "pt": + state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) + if "model" in state_dict: + state_dict = state_dict["model"] + model_params = state_dict["_extra_state"]["model_params"] + elif FLAGS.INPUT.split(".")[-1] == "pth": + model_params_string = torch.jit.load(FLAGS.INPUT, map_location=env.DEVICE).model_def_script + model_params = json.loads(model_params_string) + else: + raise RuntimeError ( + "The model provided must be a checkpoint file with a .pt extension " + "or a frozen model with a .pth extension" + ) + model_is_multi_task = "model_dict" in model_params + log.info("This is a multitask model") if model_is_multi_task else log.info("This is a singletask model") + + if 'model-branch' in FLAGS.ATTRIBUTES: + # The model must be multitask mode + if not model_is_multi_task: + raise RuntimeError ( + "The 'model-branch' option requires a multitask model." + " The provided model does not meet this criterion." + ) + model_branches = list(model_params["model_dict"].keys()) + log.info(f"Available model branches are {model_branches}") + if "type-map" in FLAGS.ATTRIBUTES: + if model_is_multi_task: + model_branches = list(model_params["model_dict"].keys()) + for branch in model_branches: + type_map = model_params["model_dict"][branch]["type_map"] + log.info(f"The type_map of branch {branch} is {type_map}") + else: + type_map = model_params["type_map"] + log.info(f"The type_map is {type_map}") + if "descriptor" in FLAGS.ATTRIBUTES: + if model_is_multi_task: + model_branches = list(model_params["model_dict"].keys()) + for branch in model_branches: + descriptor = model_params["model_dict"][branch]["descriptor"] + log.info(f"The descriptor parameter of branch {branch} is {descriptor}") + else: + descriptor = model_params["descriptor"] + log.info(f"The descriptor parameter is {descriptor}") + if "fitting-net" in FLAGS.ATTRIBUTES: + if model_is_multi_task: + model_branches = list(model_params["model_dict"].keys()) + for branch in model_branches: + fitting_net = model_params["model_dict"][branch]["fitting_net"] + log.info(f"The fitting_net parameter of branch {branch} is {fitting_net}") + else: + fitting_net = model_params["fitting_net"] + log.info(f"The fitting_net parameter is {fitting_net}") + + return log.messages + +class TestSingleTaskModel(unittest.TestCase): + def setUp(self): + input_json = str(Path(__file__).parent / "water/se_atten.json") + with open(input_json) as f: + self.config = json.load(f) + self.config["training"]["numb_steps"] = 1 + self.config["training"]["save_freq"] = 1 + data_file = [str(Path(__file__).parent / "water/data/single")] + self.config["training"]["training_data"]["systems"] = data_file + self.config["training"]["validation_data"]["systems"] = data_file + self.config["model"] = deepcopy(model_se_e2_a) + self.config["model"]["type_map"] = ["O", "H", "Au"] + trainer = get_trainer(deepcopy(self.config)) + trainer.run() + os.system("dp --pt freeze") + + def test_checkpoint(self): + flags = FLAGS + flags.INPUT = "model.pt" + flags.ATTRIBUTES = ["type-map","descriptor","fitting-net"] + log_messages = mock_show(flags) + assert len(log_messages) == 4 + assert log_messages[0] == "This is a singletask model" + assert log_messages[1] == "The type_map is ['O', 'H', 'Au']" + assert ("{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0") in log_messages[2] + assert log_messages[3] == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + + def test_frozen_model(self): + flags = FLAGS + flags.INPUT = "frozen_model.pth" + flags.ATTRIBUTES = ["type-map","descriptor","fitting-net"] + log_messages = mock_show(flags) + assert len(log_messages) == 4 + assert log_messages[0] == "This is a singletask model" + assert log_messages[1] == "The type_map is ['O', 'H', 'Au']" + assert ("{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0") in log_messages[2] + assert log_messages[3] == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + + def test_checkpoint_error(self): + flags = FLAGS + flags.INPUT = "model.pt" + flags.ATTRIBUTES = ["model-branch","type-map","descriptor","fitting-net"] + with self.assertRaisesRegex(RuntimeError, "The 'model-branch' option requires a multitask model"): + log_messages = mock_show(flags) + + def tearDown(self): + for f in os.listdir("."): + if f.startswith("model") and f.endswith("pt"): + os.remove(f) + if f in ["lcurve.out", "frozen_model.pth"]: + os.remove(f) + if f in ["stat_files"]: + shutil.rmtree(f) + if f in ["checkpoint"]: + os.remove(f) + +class TestMultiTaskModel(unittest.TestCase): + def setUp(self): + input_json = str(Path(__file__).parent / "water/multitask.json") + with open(input_json) as f: + self.config = json.load(f) + self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a["descriptor"] + data_file = [str(Path(__file__).parent / "water/data/data_0")] + self.stat_files = "se_e2_a" + os.makedirs(self.stat_files, exist_ok=True) + self.config["training"]["data_dict"]["model_1"]["training_data"]["systems"] = ( + data_file + ) + self.config["training"]["data_dict"]["model_1"]["validation_data"][ + "systems" + ] = data_file + self.config["training"]["data_dict"]["model_1"]["stat_file"] = ( + f"{self.stat_files}/model_1" + ) + self.config["training"]["data_dict"]["model_2"]["training_data"]["systems"] = ( + data_file + ) + self.config["training"]["data_dict"]["model_2"]["validation_data"][ + "systems" + ] = data_file + self.config["training"]["data_dict"]["model_2"]["stat_file"] = ( + f"{self.stat_files}/model_2" + ) + self.config["model"]["model_dict"]["model_1"]["fitting_net"] = { + "neuron":[1,2,3], + "seed": 678, + } + self.config["model"]["model_dict"]["model_2"]["fitting_net"] = { + "neuron":[9,8,7], + "seed": 1111, + } + self.config["training"]["numb_steps"] = 1 + self.config["training"]["save_freq"] = 1 + self.origin_config = deepcopy(self.config) + self.config["model"], self.shared_links = preprocess_shared_params( + self.config["model"] + ) + trainer = get_trainer(deepcopy(self.config), shared_links=self.shared_links) + trainer.run() + os.system("dp --pt freeze --head model_1") + + def test_checkpoint(self): + flags = FLAGS + flags.INPUT = "model.ckpt.pt" + flags.ATTRIBUTES = ["model-branch","type-map","descriptor","fitting-net"] + log_messages = mock_show(flags) + assert len(log_messages) == 8 + assert log_messages[0] == "This is a multitask model" + assert log_messages[1] == "Available model branches are ['model_1', 'model_2']" + assert log_messages[2] == "The type_map of branch model_1 is ['O', 'H', 'B']" + assert log_messages[3] == "The type_map of branch model_2 is ['O', 'H', 'B']" + assert ("model_1" and "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5") in log_messages[4] + assert ("model_2" and "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5") in log_messages[5] + assert log_messages[6] == "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" + assert log_messages[7] == "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" + + def test_frozen_model(self): + flags = FLAGS + flags.INPUT = "frozen_model.pth" + flags.ATTRIBUTES = ["type-map","descriptor","fitting-net"] + log_messages = mock_show(flags) + assert len(log_messages) == 4 + assert log_messages[0] == "This is a singletask model" + assert log_messages[1] == "The type_map is ['O', 'H', 'B']" + assert ("'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5") in log_messages[2] + assert log_messages[3] == "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" + + def tearDown(self): + for f in os.listdir("."): + if f.startswith("model") and f.endswith("pt"): + os.remove(f) + if f in ["lcurve.out", "frozen_model.pth"]: + os.remove(f) + if f in ["stat_files"]: + shutil.rmtree(f) + if f in ["checkpoint"]: + os.remove(f) 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source/tests/se_e2_a/model_2/O H B/std_atom_energy diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 4e7a3149ae..02997d1d3f 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -233,4 +233,6 @@ def tearDown(self): if f in ["stat_files"]: shutil.rmtree(f) if f in ["checkpoint"]: - os.remove(f) \ No newline at end of file + os.remove(f) + if f in [self.stat_files]: + shutil.rmtree(f) \ No newline at end of file diff --git a/source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_0 b/source/tests/se_e2_a/model_1/O H B/22a856ab20f21e3d80ab471ae69c02c942cc2d9d/a_0 deleted file mode 100644 index ae59c273054c81fc150427a52b1891a4f1ed4239..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 152 zcmbR27wQ`j$;eQ~P_3SlTAW;@Zl$1ZlV+i=qoAIaUsO_*m=~X4l#&V(cT3DEP6dh= sXCxM+0{I%oI+{8PwF(pfE(Q=-aLeIQONHWVYrX@Y4wZa8=$GUG08ua{*#H0l diff --git a/source/tests/se_e2_a/model_1/O H 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https://pre-commit.ci --- deepmd/main.py | 10 ++- deepmd/pt/entrypoints/main.py | 20 ++++-- source/tests/pt/test_dp_show.py | 111 +++++++++++++++++++++++--------- 3 files changed, 101 insertions(+), 40 deletions(-) diff --git a/deepmd/main.py b/deepmd/main.py index 57488e873a..36a0eca0a9 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -765,8 +765,14 @@ def main_parser() -> argparse.ArgumentParser: """ ), ) - parser_show.add_argument("INPUT", help="The input checkpoint file or frozen model file") - parser_show.add_argument('ATTRIBUTES', choices=['model-branch', 'type-map', 'descriptor', 'fitting-net'], nargs="+") + parser_show.add_argument( + "INPUT", help="The input checkpoint file or frozen model file" + ) + parser_show.add_argument( + "ATTRIBUTES", + choices=["model-branch", "type-map", "descriptor", "fitting-net"], + nargs="+", + ) return parser diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py index 4f915cace8..fba22e6d24 100644 --- a/deepmd/pt/entrypoints/main.py +++ b/deepmd/pt/entrypoints/main.py @@ -299,6 +299,7 @@ def freeze(FLAGS): extra_files, ) + def show(FLAGS): if FLAGS.INPUT.split(".")[-1] == "pt": state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) @@ -306,20 +307,24 @@ def show(FLAGS): state_dict = state_dict["model"] model_params = state_dict["_extra_state"]["model_params"] elif FLAGS.INPUT.split(".")[-1] == "pth": - model_params_string = torch.jit.load(FLAGS.INPUT, map_location=env.DEVICE).model_def_script + model_params_string = torch.jit.load( + FLAGS.INPUT, map_location=env.DEVICE + ).model_def_script model_params = json.loads(model_params_string) else: - raise RuntimeError ( + raise RuntimeError( "The model provided must be a checkpoint file with a .pt extension " "or a frozen model with a .pth extension" ) model_is_multi_task = "model_dict" in model_params - log.info("This is a multitask model") if model_is_multi_task else log.info("This is a singletask model") + log.info("This is a multitask model") if model_is_multi_task else log.info( + "This is a singletask model" + ) - if 'model-branch' in FLAGS.ATTRIBUTES: + if "model-branch" in FLAGS.ATTRIBUTES: # The model must be multitask mode if not model_is_multi_task: - raise RuntimeError ( + raise RuntimeError( "The 'model-branch' option requires a multitask model." " The provided model does not meet this criterion." ) @@ -348,11 +353,14 @@ def show(FLAGS): model_branches = list(model_params["model_dict"].keys()) for branch in model_branches: fitting_net = model_params["model_dict"][branch]["fitting_net"] - log.info(f"The fitting_net parameter of branch {branch} is {fitting_net}") + log.info( + f"The fitting_net parameter of branch {branch} is {fitting_net}" + ) else: fitting_net = model_params["fitting_net"] log.info(f"The fitting_net parameter is {fitting_net}") + @record def main(args: Optional[Union[List[str], argparse.Namespace]] = None): if not isinstance(args, argparse.Namespace): diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 02997d1d3f..d8834554cc 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -3,7 +3,6 @@ import os import shutil import unittest -import torch from copy import ( deepcopy, ) @@ -11,12 +10,14 @@ Path, ) -from deepmd.pt.utils import ( - env, -) +import torch + from deepmd.pt.entrypoints.main import ( get_trainer, ) +from deepmd.pt.utils import ( + env, +) from deepmd.pt.utils.multi_task import ( preprocess_shared_params, ) @@ -25,11 +26,13 @@ model_se_e2_a, ) + # mock FLAGS object class FLAGS: INPUT = "" ATTRIBUTES = [] + # mock log class MockLogger: def __init__(self): @@ -38,7 +41,8 @@ def __init__(self): def info(self, message): self.messages.append(message) -# mock show function, the only difference from origin function is + +# mock show function, the only difference from origin function is # add `log = MockLogger()` and `return log.messages` def mock_show(FLAGS): log = MockLogger() @@ -48,20 +52,24 @@ def mock_show(FLAGS): state_dict = state_dict["model"] model_params = state_dict["_extra_state"]["model_params"] elif FLAGS.INPUT.split(".")[-1] == "pth": - model_params_string = torch.jit.load(FLAGS.INPUT, map_location=env.DEVICE).model_def_script + model_params_string = torch.jit.load( + FLAGS.INPUT, map_location=env.DEVICE + ).model_def_script model_params = json.loads(model_params_string) else: - raise RuntimeError ( + raise RuntimeError( "The model provided must be a checkpoint file with a .pt extension " "or a frozen model with a .pth extension" ) model_is_multi_task = "model_dict" in model_params - log.info("This is a multitask model") if model_is_multi_task else log.info("This is a singletask model") + log.info("This is a multitask model") if model_is_multi_task else log.info( + "This is a singletask model" + ) - if 'model-branch' in FLAGS.ATTRIBUTES: + if "model-branch" in FLAGS.ATTRIBUTES: # The model must be multitask mode if not model_is_multi_task: - raise RuntimeError ( + raise RuntimeError( "The 'model-branch' option requires a multitask model." " The provided model does not meet this criterion." ) @@ -90,13 +98,16 @@ def mock_show(FLAGS): model_branches = list(model_params["model_dict"].keys()) for branch in model_branches: fitting_net = model_params["model_dict"][branch]["fitting_net"] - log.info(f"The fitting_net parameter of branch {branch} is {fitting_net}") + log.info( + f"The fitting_net parameter of branch {branch} is {fitting_net}" + ) else: fitting_net = model_params["fitting_net"] log.info(f"The fitting_net parameter is {fitting_net}") - + return log.messages + class TestSingleTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/se_atten.json") @@ -116,30 +127,42 @@ def setUp(self): def test_checkpoint(self): flags = FLAGS flags.INPUT = "model.pt" - flags.ATTRIBUTES = ["type-map","descriptor","fitting-net"] + flags.ATTRIBUTES = ["type-map", "descriptor", "fitting-net"] log_messages = mock_show(flags) assert len(log_messages) == 4 assert log_messages[0] == "This is a singletask model" assert log_messages[1] == "The type_map is ['O', 'H', 'Au']" - assert ("{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0") in log_messages[2] - assert log_messages[3] == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + assert ( + "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" + ) in log_messages[2] + assert ( + log_messages[3] + == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + ) def test_frozen_model(self): flags = FLAGS flags.INPUT = "frozen_model.pth" - flags.ATTRIBUTES = ["type-map","descriptor","fitting-net"] + flags.ATTRIBUTES = ["type-map", "descriptor", "fitting-net"] log_messages = mock_show(flags) assert len(log_messages) == 4 assert log_messages[0] == "This is a singletask model" assert log_messages[1] == "The type_map is ['O', 'H', 'Au']" - assert ("{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0") in log_messages[2] - assert log_messages[3] == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + assert ( + "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" + ) in log_messages[2] + assert ( + log_messages[3] + == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + ) def test_checkpoint_error(self): flags = FLAGS flags.INPUT = "model.pt" - flags.ATTRIBUTES = ["model-branch","type-map","descriptor","fitting-net"] - with self.assertRaisesRegex(RuntimeError, "The 'model-branch' option requires a multitask model"): + flags.ATTRIBUTES = ["model-branch", "type-map", "descriptor", "fitting-net"] + with self.assertRaisesRegex( + RuntimeError, "The 'model-branch' option requires a multitask model" + ): log_messages = mock_show(flags) def tearDown(self): @@ -153,12 +176,15 @@ def tearDown(self): if f in ["checkpoint"]: os.remove(f) + class TestMultiTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/multitask.json") with open(input_json) as f: self.config = json.load(f) - self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a["descriptor"] + self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a[ + "descriptor" + ] data_file = [str(Path(__file__).parent / "water/data/data_0")] self.stat_files = "se_e2_a" os.makedirs(self.stat_files, exist_ok=True) @@ -181,11 +207,11 @@ def setUp(self): f"{self.stat_files}/model_2" ) self.config["model"]["model_dict"]["model_1"]["fitting_net"] = { - "neuron":[1,2,3], + "neuron": [1, 2, 3], "seed": 678, } self.config["model"]["model_dict"]["model_2"]["fitting_net"] = { - "neuron":[9,8,7], + "neuron": [9, 8, 7], "seed": 1111, } self.config["training"]["numb_steps"] = 1 @@ -201,28 +227,49 @@ def setUp(self): def test_checkpoint(self): flags = FLAGS flags.INPUT = "model.ckpt.pt" - flags.ATTRIBUTES = ["model-branch","type-map","descriptor","fitting-net"] + flags.ATTRIBUTES = ["model-branch", "type-map", "descriptor", "fitting-net"] log_messages = mock_show(flags) assert len(log_messages) == 8 assert log_messages[0] == "This is a multitask model" assert log_messages[1] == "Available model branches are ['model_1', 'model_2']" assert log_messages[2] == "The type_map of branch model_1 is ['O', 'H', 'B']" assert log_messages[3] == "The type_map of branch model_2 is ['O', 'H', 'B']" - assert ("model_1" and "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5") in log_messages[4] - assert ("model_2" and "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5") in log_messages[5] - assert log_messages[6] == "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" - assert log_messages[7] == "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" + assert ( + "model_1" + and "'type': 'se_e2_a'" + and "'sel': [46, 92, 4]" + and "'rcut_smth': 0.5" + ) in log_messages[4] + assert ( + "model_2" + and "'type': 'se_e2_a'" + and "'sel': [46, 92, 4]" + and "'rcut_smth': 0.5" + ) in log_messages[5] + assert ( + log_messages[6] + == "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" + ) + assert ( + log_messages[7] + == "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" + ) def test_frozen_model(self): flags = FLAGS flags.INPUT = "frozen_model.pth" - flags.ATTRIBUTES = ["type-map","descriptor","fitting-net"] + flags.ATTRIBUTES = ["type-map", "descriptor", "fitting-net"] log_messages = mock_show(flags) assert len(log_messages) == 4 assert log_messages[0] == "This is a singletask model" assert log_messages[1] == "The type_map is ['O', 'H', 'B']" - assert ("'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5") in log_messages[2] - assert log_messages[3] == "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" + assert ( + "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" + ) in log_messages[2] + assert ( + log_messages[3] + == "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" + ) def tearDown(self): for f in os.listdir("."): @@ -235,4 +282,4 @@ def tearDown(self): if f in ["checkpoint"]: os.remove(f) if f in [self.stat_files]: - shutil.rmtree(f) \ No newline at end of file + shutil.rmtree(f) From 34d602fbb34d1fede41df13f58cea35259a302aa Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Wed, 22 May 2024 10:20:37 +0000 Subject: [PATCH 25/54] change doc --- deepmd/main.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/deepmd/main.py b/deepmd/main.py index 57488e873a..c28326b1ea 100644 --- a/deepmd/main.py +++ b/deepmd/main.py @@ -761,7 +761,8 @@ def main_parser() -> argparse.ArgumentParser: epilog=textwrap.dedent( """\ examples: - dp show model.pt --list-model-branch + dp --pt show model.pt model-branch type-map descriptor fitting-net + dp --pt show frozen_model.pth type-map descriptor fitting-net """ ), ) From dbdacd5bbf466283c290cc8504c13c56d8b76858 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Wed, 22 May 2024 10:24:30 +0000 Subject: [PATCH 26/54] Solve pre-commit --- source/tests/pt/test_dp_show.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index d8834554cc..75215a9abd 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -6,6 +6,7 @@ from copy import ( deepcopy, ) +from typing import ClassVar from pathlib import ( Path, ) @@ -29,8 +30,8 @@ # mock FLAGS object class FLAGS: - INPUT = "" - ATTRIBUTES = [] + INPUT: ClassVar[str] = "" + ATTRIBUTES: ClassVar[list] = [] # mock log From 5759897262fff02938cbbb1a709db16fdec6a3ea Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 22 May 2024 10:25:12 +0000 Subject: [PATCH 27/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 75215a9abd..01486f5f11 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -6,10 +6,12 @@ from copy import ( deepcopy, ) -from typing import ClassVar from pathlib import ( Path, ) +from typing import ( + ClassVar, +) import torch From 063073370f9995f0e8d383ca55a2d0673e9a69c7 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 04:21:30 +0000 Subject: [PATCH 28/54] Change UT --- source/tests/output.txt | 6 + source/tests/pt/test_dp_show.py | 213 ++++++++------------------------ 2 files changed, 56 insertions(+), 163 deletions(-) create mode 100644 source/tests/output.txt diff --git a/source/tests/output.txt b/source/tests/output.txt new file mode 100644 index 0000000000..d458dd1f7b --- /dev/null +++ b/source/tests/output.txt @@ -0,0 +1,6 @@ +To get the best performance, it is recommended to adjust the number of threads by setting the environment variables OMP_NUM_THREADS, DP_INTRA_OP_PARALLELISM_THREADS, and DP_INTER_OP_PARALLELISM_THREADS. See https://deepmd.rtfd.io/parallelism/ for more information. +[2024-05-24 04:20:00,443] DEEPMD INFO DeepMD version: 2.2.0b1.dev842+g2bf07698 +[2024-05-24 04:20:01,450] DEEPMD INFO This is a singletask model +[2024-05-24 04:20:01,450] DEEPMD INFO The type_map is ['O', 'H', 'Au'] +[2024-05-24 04:20:01,450] DEEPMD INFO The descriptor parameter is {'type': 'se_e2_a', 'sel': [46, 92, 4], 'rcut_smth': 0.5, 'rcut': 4.0, 'neuron': [25, 50, 100], 'resnet_dt': False, 'axis_neuron': 16, 'seed': 1} +[2024-05-24 04:20:01,450] DEEPMD INFO The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1} diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 01486f5f11..b97175436a 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -9,18 +9,10 @@ from pathlib import ( Path, ) -from typing import ( - ClassVar, -) - -import torch from deepmd.pt.entrypoints.main import ( get_trainer, ) -from deepmd.pt.utils import ( - env, -) from deepmd.pt.utils.multi_task import ( preprocess_shared_params, ) @@ -29,88 +21,6 @@ model_se_e2_a, ) - -# mock FLAGS object -class FLAGS: - INPUT: ClassVar[str] = "" - ATTRIBUTES: ClassVar[list] = [] - - -# mock log -class MockLogger: - def __init__(self): - self.messages = [] - - def info(self, message): - self.messages.append(message) - - -# mock show function, the only difference from origin function is -# add `log = MockLogger()` and `return log.messages` -def mock_show(FLAGS): - log = MockLogger() - if FLAGS.INPUT.split(".")[-1] == "pt": - state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE) - if "model" in state_dict: - state_dict = state_dict["model"] - model_params = state_dict["_extra_state"]["model_params"] - elif FLAGS.INPUT.split(".")[-1] == "pth": - model_params_string = torch.jit.load( - FLAGS.INPUT, map_location=env.DEVICE - ).model_def_script - model_params = json.loads(model_params_string) - else: - raise RuntimeError( - "The model provided must be a checkpoint file with a .pt extension " - "or a frozen model with a .pth extension" - ) - model_is_multi_task = "model_dict" in model_params - log.info("This is a multitask model") if model_is_multi_task else log.info( - "This is a singletask model" - ) - - if "model-branch" in FLAGS.ATTRIBUTES: - # The model must be multitask mode - if not model_is_multi_task: - raise RuntimeError( - "The 'model-branch' option requires a multitask model." - " The provided model does not meet this criterion." - ) - model_branches = list(model_params["model_dict"].keys()) - log.info(f"Available model branches are {model_branches}") - if "type-map" in FLAGS.ATTRIBUTES: - if model_is_multi_task: - model_branches = list(model_params["model_dict"].keys()) - for branch in model_branches: - type_map = model_params["model_dict"][branch]["type_map"] - log.info(f"The type_map of branch {branch} is {type_map}") - else: - type_map = model_params["type_map"] - log.info(f"The type_map is {type_map}") - if "descriptor" in FLAGS.ATTRIBUTES: - if model_is_multi_task: - model_branches = list(model_params["model_dict"].keys()) - for branch in model_branches: - descriptor = model_params["model_dict"][branch]["descriptor"] - log.info(f"The descriptor parameter of branch {branch} is {descriptor}") - else: - descriptor = model_params["descriptor"] - log.info(f"The descriptor parameter is {descriptor}") - if "fitting-net" in FLAGS.ATTRIBUTES: - if model_is_multi_task: - model_branches = list(model_params["model_dict"].keys()) - for branch in model_branches: - fitting_net = model_params["model_dict"][branch]["fitting_net"] - log.info( - f"The fitting_net parameter of branch {branch} is {fitting_net}" - ) - else: - fitting_net = model_params["fitting_net"] - log.info(f"The fitting_net parameter is {fitting_net}") - - return log.messages - - class TestSingleTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/se_atten.json") @@ -128,57 +38,47 @@ def setUp(self): os.system("dp --pt freeze") def test_checkpoint(self): - flags = FLAGS - flags.INPUT = "model.pt" - flags.ATTRIBUTES = ["type-map", "descriptor", "fitting-net"] - log_messages = mock_show(flags) - assert len(log_messages) == 4 - assert log_messages[0] == "This is a singletask model" - assert log_messages[1] == "The type_map is ['O', 'H', 'Au']" + INPUT = "model.pt" + ATTRIBUTES = "type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a singletask model" in results[-4] + assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" - ) in log_messages[2] - assert ( - log_messages[3] - == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" - ) + ) in results[-2] + assert "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" in results[-1] def test_frozen_model(self): - flags = FLAGS - flags.INPUT = "frozen_model.pth" - flags.ATTRIBUTES = ["type-map", "descriptor", "fitting-net"] - log_messages = mock_show(flags) - assert len(log_messages) == 4 - assert log_messages[0] == "This is a singletask model" - assert log_messages[1] == "The type_map is ['O', 'H', 'Au']" + INPUT = "frozen_model.pth" + ATTRIBUTES = "type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a singletask model" in results[-4] + assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" - ) in log_messages[2] - assert ( - log_messages[3] - == "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" - ) + ) in results[-2] + assert "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" in results[-1] def test_checkpoint_error(self): - flags = FLAGS - flags.INPUT = "model.pt" - flags.ATTRIBUTES = ["model-branch", "type-map", "descriptor", "fitting-net"] - with self.assertRaisesRegex( - RuntimeError, "The 'model-branch' option requires a multitask model" - ): - log_messages = mock_show(flags) - + INPUT = "model.pt" + ATTRIBUTES = "model-branch type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." in results[-1] + def tearDown(self): for f in os.listdir("."): if f.startswith("model") and f.endswith("pt"): os.remove(f) - if f in ["lcurve.out", "frozen_model.pth"]: + if f in ["lcurve.out", "frozen_model.pth", "out.txt", "checkpoint"]: os.remove(f) if f in ["stat_files"]: shutil.rmtree(f) - if f in ["checkpoint"]: - os.remove(f) - class TestMultiTaskModel(unittest.TestCase): def setUp(self): @@ -228,61 +128,48 @@ def setUp(self): os.system("dp --pt freeze --head model_1") def test_checkpoint(self): - flags = FLAGS - flags.INPUT = "model.ckpt.pt" - flags.ATTRIBUTES = ["model-branch", "type-map", "descriptor", "fitting-net"] - log_messages = mock_show(flags) - assert len(log_messages) == 8 - assert log_messages[0] == "This is a multitask model" - assert log_messages[1] == "Available model branches are ['model_1', 'model_2']" - assert log_messages[2] == "The type_map of branch model_1 is ['O', 'H', 'B']" - assert log_messages[3] == "The type_map of branch model_2 is ['O', 'H', 'B']" + INPUT = "model.ckpt.pt" + ATTRIBUTES = "model-branch type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a multitask model" in results[-8] + assert "Available model branches are ['model_1', 'model_2']" in results[-7] + assert "The type_map of branch model_1 is ['O', 'H', 'B']" in results[-6] + assert "The type_map of branch model_2 is ['O', 'H', 'B']" in results[-5] assert ( "model_1" and "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" - ) in log_messages[4] + ) in results[-4] assert ( "model_2" and "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" - ) in log_messages[5] - assert ( - log_messages[6] - == "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" - ) - assert ( - log_messages[7] - == "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" - ) + ) in results[-3] + assert "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" in results[-2] + assert "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" in results[-1] def test_frozen_model(self): - flags = FLAGS - flags.INPUT = "frozen_model.pth" - flags.ATTRIBUTES = ["type-map", "descriptor", "fitting-net"] - log_messages = mock_show(flags) - assert len(log_messages) == 4 - assert log_messages[0] == "This is a singletask model" - assert log_messages[1] == "The type_map is ['O', 'H', 'B']" + INPUT = "frozen_model.pth" + ATTRIBUTES = "type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a singletask model" in results[-4] + assert "The type_map is ['O', 'H', 'B']" in results[-3] assert ( "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" - ) in log_messages[2] - assert ( - log_messages[3] - == "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" - ) + ) in results[-2] + assert "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" in results[-1] def tearDown(self): for f in os.listdir("."): if f.startswith("model") and f.endswith("pt"): os.remove(f) - if f in ["lcurve.out", "frozen_model.pth"]: - os.remove(f) - if f in ["stat_files"]: - shutil.rmtree(f) - if f in ["checkpoint"]: + if f in ["lcurve.out", "frozen_model.pth", "checkpoint", "output.txt"]: os.remove(f) - if f in [self.stat_files]: + if f in ["stat_files", self.stat_files]: shutil.rmtree(f) From a0bc7a920d097ab677a3213495dd75559b4c08a2 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 04:24:17 +0000 Subject: [PATCH 29/54] Delete output.txt --- source/tests/output.txt | 6 ------ source/tests/pt/test_dp_show.py | 2 +- 2 files changed, 1 insertion(+), 7 deletions(-) delete mode 100644 source/tests/output.txt diff --git a/source/tests/output.txt b/source/tests/output.txt deleted file mode 100644 index d458dd1f7b..0000000000 --- a/source/tests/output.txt +++ /dev/null @@ -1,6 +0,0 @@ -To get the best performance, it is recommended to adjust the number of threads by setting the environment variables OMP_NUM_THREADS, DP_INTRA_OP_PARALLELISM_THREADS, and DP_INTER_OP_PARALLELISM_THREADS. See https://deepmd.rtfd.io/parallelism/ for more information. -[2024-05-24 04:20:00,443] DEEPMD INFO DeepMD version: 2.2.0b1.dev842+g2bf07698 -[2024-05-24 04:20:01,450] DEEPMD INFO This is a singletask model -[2024-05-24 04:20:01,450] DEEPMD INFO The type_map is ['O', 'H', 'Au'] -[2024-05-24 04:20:01,450] DEEPMD INFO The descriptor parameter is {'type': 'se_e2_a', 'sel': [46, 92, 4], 'rcut_smth': 0.5, 'rcut': 4.0, 'neuron': [25, 50, 100], 'resnet_dt': False, 'axis_neuron': 16, 'seed': 1} -[2024-05-24 04:20:01,450] DEEPMD INFO The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1} diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index b97175436a..19c7c6b1bd 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -75,7 +75,7 @@ def tearDown(self): for f in os.listdir("."): if f.startswith("model") and f.endswith("pt"): os.remove(f) - if f in ["lcurve.out", "frozen_model.pth", "out.txt", "checkpoint"]: + if f in ["lcurve.out", "frozen_model.pth", "output.txt", "checkpoint"]: os.remove(f) if f in ["stat_files"]: shutil.rmtree(f) From e0c59c239ca7a1f13e7fdbc0f07a85d85e870d3c Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 May 2024 04:25:28 +0000 Subject: [PATCH 30/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 44 ++++++++++++++++++++++++--------- 1 file changed, 32 insertions(+), 12 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 19c7c6b1bd..41f1784f18 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -21,6 +21,7 @@ model_se_e2_a, ) + class TestSingleTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/se_atten.json") @@ -41,36 +42,45 @@ def test_checkpoint(self): INPUT = "model.pt" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" ) in results[-2] - assert "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" in results[-1] + assert ( + "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + in results[-1] + ) def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" ) in results[-2] - assert "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" in results[-1] + assert ( + "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + in results[-1] + ) def test_checkpoint_error(self): INPUT = "model.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() - assert "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." in results[-1] - + assert ( + "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." + in results[-1] + ) + def tearDown(self): for f in os.listdir("."): if f.startswith("model") and f.endswith("pt"): @@ -80,6 +90,7 @@ def tearDown(self): if f in ["stat_files"]: shutil.rmtree(f) + class TestMultiTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/multitask.json") @@ -131,7 +142,7 @@ def test_checkpoint(self): INPUT = "model.ckpt.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a multitask model" in results[-8] assert "Available model branches are ['model_1', 'model_2']" in results[-7] @@ -149,21 +160,30 @@ def test_checkpoint(self): and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" ) in results[-3] - assert "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" in results[-2] - assert "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" in results[-1] + assert ( + "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" + in results[-2] + ) + assert ( + "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" + in results[-1] + ) def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'B']" in results[-3] assert ( "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" ) in results[-2] - assert "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" in results[-1] + assert ( + "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" + in results[-1] + ) def tearDown(self): for f in os.listdir("."): From b2361f2add46340b0e4b04610c11aa3135737b35 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 07:33:52 +0000 Subject: [PATCH 31/54] Debug: delete UT --- source/tests/pt/test_dp_show.py | 195 -------------------------------- 1 file changed, 195 deletions(-) delete mode 100644 source/tests/pt/test_dp_show.py diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py deleted file mode 100644 index 41f1784f18..0000000000 --- a/source/tests/pt/test_dp_show.py +++ /dev/null @@ -1,195 +0,0 @@ -# SPDX-License-Identifier: LGPL-3.0-or-later -import json -import os -import shutil -import unittest -from copy import ( - deepcopy, -) -from pathlib import ( - Path, -) - -from deepmd.pt.entrypoints.main import ( - get_trainer, -) -from deepmd.pt.utils.multi_task import ( - preprocess_shared_params, -) - -from .model.test_permutation import ( - model_se_e2_a, -) - - -class TestSingleTaskModel(unittest.TestCase): - def setUp(self): - input_json = str(Path(__file__).parent / "water/se_atten.json") - with open(input_json) as f: - self.config = json.load(f) - self.config["training"]["numb_steps"] = 1 - self.config["training"]["save_freq"] = 1 - data_file = [str(Path(__file__).parent / "water/data/single")] - self.config["training"]["training_data"]["systems"] = data_file - self.config["training"]["validation_data"]["systems"] = data_file - self.config["model"] = deepcopy(model_se_e2_a) - self.config["model"]["type_map"] = ["O", "H", "Au"] - trainer = get_trainer(deepcopy(self.config)) - trainer.run() - os.system("dp --pt freeze") - - def test_checkpoint(self): - INPUT = "model.pt" - ATTRIBUTES = "type-map descriptor fitting-net" - os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() - assert "This is a singletask model" in results[-4] - assert "The type_map is ['O', 'H', 'Au']" in results[-3] - assert ( - "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" - ) in results[-2] - assert ( - "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" - in results[-1] - ) - - def test_frozen_model(self): - INPUT = "frozen_model.pth" - ATTRIBUTES = "type-map descriptor fitting-net" - os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() - assert "This is a singletask model" in results[-4] - assert "The type_map is ['O', 'H', 'Au']" in results[-3] - assert ( - "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" - ) in results[-2] - assert ( - "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" - in results[-1] - ) - - def test_checkpoint_error(self): - INPUT = "model.pt" - ATTRIBUTES = "model-branch type-map descriptor fitting-net" - os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() - assert ( - "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." - in results[-1] - ) - - def tearDown(self): - for f in os.listdir("."): - if f.startswith("model") and f.endswith("pt"): - os.remove(f) - if f in ["lcurve.out", "frozen_model.pth", "output.txt", "checkpoint"]: - os.remove(f) - if f in ["stat_files"]: - shutil.rmtree(f) - - -class TestMultiTaskModel(unittest.TestCase): - def setUp(self): - input_json = str(Path(__file__).parent / "water/multitask.json") - with open(input_json) as f: - self.config = json.load(f) - self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a[ - "descriptor" - ] - data_file = [str(Path(__file__).parent / "water/data/data_0")] - self.stat_files = "se_e2_a" - os.makedirs(self.stat_files, exist_ok=True) - self.config["training"]["data_dict"]["model_1"]["training_data"]["systems"] = ( - data_file - ) - self.config["training"]["data_dict"]["model_1"]["validation_data"][ - "systems" - ] = data_file - self.config["training"]["data_dict"]["model_1"]["stat_file"] = ( - f"{self.stat_files}/model_1" - ) - self.config["training"]["data_dict"]["model_2"]["training_data"]["systems"] = ( - data_file - ) - self.config["training"]["data_dict"]["model_2"]["validation_data"][ - "systems" - ] = data_file - self.config["training"]["data_dict"]["model_2"]["stat_file"] = ( - f"{self.stat_files}/model_2" - ) - self.config["model"]["model_dict"]["model_1"]["fitting_net"] = { - "neuron": [1, 2, 3], - "seed": 678, - } - self.config["model"]["model_dict"]["model_2"]["fitting_net"] = { - "neuron": [9, 8, 7], - "seed": 1111, - } - self.config["training"]["numb_steps"] = 1 - self.config["training"]["save_freq"] = 1 - self.origin_config = deepcopy(self.config) - self.config["model"], self.shared_links = preprocess_shared_params( - self.config["model"] - ) - trainer = get_trainer(deepcopy(self.config), shared_links=self.shared_links) - trainer.run() - os.system("dp --pt freeze --head model_1") - - def test_checkpoint(self): - INPUT = "model.ckpt.pt" - ATTRIBUTES = "model-branch type-map descriptor fitting-net" - os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() - assert "This is a multitask model" in results[-8] - assert "Available model branches are ['model_1', 'model_2']" in results[-7] - assert "The type_map of branch model_1 is ['O', 'H', 'B']" in results[-6] - assert "The type_map of branch model_2 is ['O', 'H', 'B']" in results[-5] - assert ( - "model_1" - and "'type': 'se_e2_a'" - and "'sel': [46, 92, 4]" - and "'rcut_smth': 0.5" - ) in results[-4] - assert ( - "model_2" - and "'type': 'se_e2_a'" - and "'sel': [46, 92, 4]" - and "'rcut_smth': 0.5" - ) in results[-3] - assert ( - "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" - in results[-2] - ) - assert ( - "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" - in results[-1] - ) - - def test_frozen_model(self): - INPUT = "frozen_model.pth" - ATTRIBUTES = "type-map descriptor fitting-net" - os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() - assert "This is a singletask model" in results[-4] - assert "The type_map is ['O', 'H', 'B']" in results[-3] - assert ( - "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" - ) in results[-2] - assert ( - "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" - in results[-1] - ) - - def tearDown(self): - for f in os.listdir("."): - if f.startswith("model") and f.endswith("pt"): - os.remove(f) - if f in ["lcurve.out", "frozen_model.pth", "checkpoint", "output.txt"]: - os.remove(f) - if f in ["stat_files", self.stat_files]: - shutil.rmtree(f) From 6cf96c1dd26f0830db51f0d30264a1c415babf1d Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 07:58:57 +0000 Subject: [PATCH 32/54] Add UT again --- source/tests/pt/test_dp_show.py | 195 ++++++++++++++++++++++++++++++++ 1 file changed, 195 insertions(+) create mode 100644 source/tests/pt/test_dp_show.py diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py new file mode 100644 index 0000000000..8dd78872ac --- /dev/null +++ b/source/tests/pt/test_dp_show.py @@ -0,0 +1,195 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import json +import os +import shutil +import unittest +from copy import ( + deepcopy, +) +from pathlib import ( + Path, +) + +from deepmd.pt.entrypoints.main import ( + get_trainer, +) +from deepmd.pt.utils.multi_task import ( + preprocess_shared_params, +) + +from .model.test_permutation import ( + model_se_e2_a, +) + + +class TestSingleTaskModel(unittest.TestCase): + def setUp(self): + input_json = str(Path(__file__).parent / "water/se_atten.json") + with open(input_json, "r") as f: + self.config = json.load(f) + self.config["training"]["numb_steps"] = 1 + self.config["training"]["save_freq"] = 1 + data_file = [str(Path(__file__).parent / "water/data/single")] + self.config["training"]["training_data"]["systems"] = data_file + self.config["training"]["validation_data"]["systems"] = data_file + self.config["model"] = deepcopy(model_se_e2_a) + self.config["model"]["type_map"] = ["O", "H", "Au"] + trainer = get_trainer(deepcopy(self.config)) + trainer.run() + os.system("dp --pt freeze") + + def test_checkpoint(self): + INPUT = "model.pt" + ATTRIBUTES = "type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a singletask model" in results[-4] + assert "The type_map is ['O', 'H', 'Au']" in results[-3] + assert ( + "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" + ) in results[-2] + assert ( + "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + in results[-1] + ) + + def test_frozen_model(self): + INPUT = "frozen_model.pth" + ATTRIBUTES = "type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a singletask model" in results[-4] + assert "The type_map is ['O', 'H', 'Au']" in results[-3] + assert ( + "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0" + ) in results[-2] + assert ( + "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" + in results[-1] + ) + + def test_checkpoint_error(self): + INPUT = "model.pt" + ATTRIBUTES = "model-branch type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert ( + "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." + in results[-1] + ) + + def tearDown(self): + for f in os.listdir("."): + if f.startswith("model") and f.endswith("pt"): + os.remove(f) + if f in ["lcurve.out", "frozen_model.pth", "output.txt", "checkpoint"]: + os.remove(f) + if f in ["stat_files"]: + shutil.rmtree(f) + + +class TestMultiTaskModel(unittest.TestCase): + def setUp(self): + input_json = str(Path(__file__).parent / "water/multitask.json") + with open(input_json, "r") as f: + self.config = json.load(f) + self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a[ + "descriptor" + ] + data_file = [str(Path(__file__).parent / "water/data/data_0")] + self.stat_files = "se_e2_a" + os.makedirs(self.stat_files, exist_ok=True) + self.config["training"]["data_dict"]["model_1"]["training_data"]["systems"] = ( + data_file + ) + self.config["training"]["data_dict"]["model_1"]["validation_data"][ + "systems" + ] = data_file + self.config["training"]["data_dict"]["model_1"]["stat_file"] = ( + f"{self.stat_files}/model_1" + ) + self.config["training"]["data_dict"]["model_2"]["training_data"]["systems"] = ( + data_file + ) + self.config["training"]["data_dict"]["model_2"]["validation_data"][ + "systems" + ] = data_file + self.config["training"]["data_dict"]["model_2"]["stat_file"] = ( + f"{self.stat_files}/model_2" + ) + self.config["model"]["model_dict"]["model_1"]["fitting_net"] = { + "neuron": [1, 2, 3], + "seed": 678, + } + self.config["model"]["model_dict"]["model_2"]["fitting_net"] = { + "neuron": [9, 8, 7], + "seed": 1111, + } + self.config["training"]["numb_steps"] = 1 + self.config["training"]["save_freq"] = 1 + self.origin_config = deepcopy(self.config) + self.config["model"], self.shared_links = preprocess_shared_params( + self.config["model"] + ) + trainer = get_trainer(deepcopy(self.config), shared_links=self.shared_links) + trainer.run() + os.system("dp --pt freeze --head model_1") + + def test_checkpoint(self): + INPUT = "model.ckpt.pt" + ATTRIBUTES = "model-branch type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a multitask model" in results[-8] + assert "Available model branches are ['model_1', 'model_2']" in results[-7] + assert "The type_map of branch model_1 is ['O', 'H', 'B']" in results[-6] + assert "The type_map of branch model_2 is ['O', 'H', 'B']" in results[-5] + assert ( + "model_1" + and "'type': 'se_e2_a'" + and "'sel': [46, 92, 4]" + and "'rcut_smth': 0.5" + ) in results[-4] + assert ( + "model_2" + and "'type': 'se_e2_a'" + and "'sel': [46, 92, 4]" + and "'rcut_smth': 0.5" + ) in results[-3] + assert ( + "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}" + in results[-2] + ) + assert ( + "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}" + in results[-1] + ) + + def test_frozen_model(self): + INPUT = "frozen_model.pth" + ATTRIBUTES = "type-map descriptor fitting-net" + os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") + with open("output.txt", "r") as f: + results = f.readlines() + assert "This is a singletask model" in results[-4] + assert "The type_map is ['O', 'H', 'B']" in results[-3] + assert ( + "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5" + ) in results[-2] + assert ( + "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}" + in results[-1] + ) + + def tearDown(self): + for f in os.listdir("."): + if f.startswith("model") and f.endswith("pt"): + os.remove(f) + if f in ["lcurve.out", "frozen_model.pth", "checkpoint", "output.txt"]: + os.remove(f) + if f in ["stat_files", self.stat_files]: + shutil.rmtree(f) From 586697ff4b92eaeef9e1f501010b7baf13c5848d Mon Sep 17 00:00:00 2001 From: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> Date: Fri, 24 May 2024 16:48:24 +0800 Subject: [PATCH 33/54] Update source/tests/pt/test_dp_show.py Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> --- source/tests/pt/test_dp_show.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 8dd78872ac..f4d24393f1 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -74,8 +74,12 @@ def test_checkpoint_error(self): INPUT = "model.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: - results = f.readlines() + try: + with open("output.txt", "r") as f: + results = f.readlines() + except IOError as e: + print(f"Failed to read file: {e}") + results = [] assert ( "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." in results[-1] From ba6fef5b83784315df70cb63ee0e2f7cc1b6d379 Mon Sep 17 00:00:00 2001 From: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> Date: Fri, 24 May 2024 16:48:44 +0800 Subject: [PATCH 34/54] Update source/tests/pt/test_dp_show.py Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> --- source/tests/pt/test_dp_show.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index f4d24393f1..a1f71f9388 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -58,8 +58,7 @@ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: - results = f.readlines() + results = read_output_file("output.txt") assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( @@ -70,6 +69,10 @@ def test_frozen_model(self): in results[-1] ) +def read_output_file(file_path): + with open(file_path) as f: + return f.readlines() + def test_checkpoint_error(self): INPUT = "model.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" From 4270df01383cd3d18e132cd4bf3b306abc49d44d Mon Sep 17 00:00:00 2001 From: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> Date: Fri, 24 May 2024 16:49:01 +0800 Subject: [PATCH 35/54] Update source/tests/pt/test_dp_show.py Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Chenqqian Zhang <100290172+Chengqian-Zhang@users.noreply.github.com> --- source/tests/pt/test_dp_show.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index a1f71f9388..795b2796c0 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -25,7 +25,7 @@ class TestSingleTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/se_atten.json") - with open(input_json, "r") as f: + with open(input_json) as f: self.config = json.load(f) self.config["training"]["numb_steps"] = 1 self.config["training"]["save_freq"] = 1 @@ -37,7 +37,6 @@ def setUp(self): trainer = get_trainer(deepcopy(self.config)) trainer.run() os.system("dp --pt freeze") - def test_checkpoint(self): INPUT = "model.pt" ATTRIBUTES = "type-map descriptor fitting-net" From 3de8737f71438a443b1479982506991361a0d70f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 May 2024 08:49:15 +0000 Subject: [PATCH 36/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 795b2796c0..8ba68a3102 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -41,7 +41,7 @@ def test_checkpoint(self): INPUT = "model.pt" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] @@ -68,6 +68,7 @@ def test_frozen_model(self): in results[-1] ) + def read_output_file(file_path): with open(file_path) as f: return f.readlines() @@ -77,9 +78,9 @@ def test_checkpoint_error(self): ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") try: - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() - except IOError as e: + except OSError as e: print(f"Failed to read file: {e}") results = [] assert ( @@ -100,7 +101,7 @@ def tearDown(self): class TestMultiTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/multitask.json") - with open(input_json, "r") as f: + with open(input_json) as f: self.config = json.load(f) self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a[ "descriptor" @@ -148,7 +149,7 @@ def test_checkpoint(self): INPUT = "model.ckpt.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a multitask model" in results[-8] assert "Available model branches are ['model_1', 'model_2']" in results[-7] @@ -179,7 +180,7 @@ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt", "r") as f: + with open("output.txt") as f: results = f.readlines() assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'B']" in results[-3] From 7a2873f1d00a634c37c6a39f80892421612d2eb6 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 May 2024 08:49:41 +0000 Subject: [PATCH 37/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 1 + 1 file changed, 1 insertion(+) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 8ba68a3102..e54b198025 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -37,6 +37,7 @@ def setUp(self): trainer = get_trainer(deepcopy(self.config)) trainer.run() os.system("dp --pt freeze") + def test_checkpoint(self): INPUT = "model.pt" ATTRIBUTES = "type-map descriptor fitting-net" From 8fa2e79215069faae2e446aa9d056dae9799e1f5 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 09:05:25 +0000 Subject: [PATCH 38/54] Debug remote --- source/tests/pt/test_dp_show.py | 38 +++++++++++++++++++++------------ 1 file changed, 24 insertions(+), 14 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index e54b198025..8d0c913889 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -21,6 +21,9 @@ model_se_e2_a, ) +def read_output_file(file_path): + with open(file_path) as f: + return f.readlines() class TestSingleTaskModel(unittest.TestCase): def setUp(self): @@ -42,8 +45,11 @@ def test_checkpoint(self): INPUT = "model.pt" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() + try: + results = read_output_file("output.txt") + except OSError as e: + print(f"Failed to read file: {e}") + results = [] assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( @@ -58,7 +64,11 @@ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - results = read_output_file("output.txt") + try: + results = read_output_file("output.txt") + except OSError as e: + print(f"Failed to read file: {e}") + results = [] assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( @@ -69,18 +79,12 @@ def test_frozen_model(self): in results[-1] ) - -def read_output_file(file_path): - with open(file_path) as f: - return f.readlines() - def test_checkpoint_error(self): INPUT = "model.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") try: - with open("output.txt") as f: - results = f.readlines() + results = read_output_file("output.txt") except OSError as e: print(f"Failed to read file: {e}") results = [] @@ -150,8 +154,11 @@ def test_checkpoint(self): INPUT = "model.ckpt.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() + try: + results = read_output_file("output.txt") + except OSError as e: + print(f"Failed to read file: {e}") + results = [] assert "This is a multitask model" in results[-8] assert "Available model branches are ['model_1', 'model_2']" in results[-7] assert "The type_map of branch model_1 is ['O', 'H', 'B']" in results[-6] @@ -181,8 +188,11 @@ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - with open("output.txt") as f: - results = f.readlines() + try: + results = read_output_file("output.txt") + except OSError as e: + print(f"Failed to read file: {e}") + results = [] assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'B']" in results[-3] assert ( From 511f79909fe4bb1ff7c26f8c4e05a30ee7771078 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 May 2024 09:06:11 +0000 Subject: [PATCH 39/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 8d0c913889..df5000db4f 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -21,10 +21,12 @@ model_se_e2_a, ) + def read_output_file(file_path): with open(file_path) as f: return f.readlines() + class TestSingleTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/se_atten.json") From 5a61eb5027b3ccd1d4480731fd068badf875638f Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 09:11:49 +0000 Subject: [PATCH 40/54] Solve pre-commit --- source/tests/pt/test_dp_show.py | 30 +++++------------------------- 1 file changed, 5 insertions(+), 25 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 8d0c913889..00296f30d5 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -45,11 +45,7 @@ def test_checkpoint(self): INPUT = "model.pt" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - try: - results = read_output_file("output.txt") - except OSError as e: - print(f"Failed to read file: {e}") - results = [] + results = read_output_file("output.txt") assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( @@ -64,11 +60,7 @@ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - try: - results = read_output_file("output.txt") - except OSError as e: - print(f"Failed to read file: {e}") - results = [] + results = read_output_file("output.txt") assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'Au']" in results[-3] assert ( @@ -83,11 +75,7 @@ def test_checkpoint_error(self): INPUT = "model.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - try: - results = read_output_file("output.txt") - except OSError as e: - print(f"Failed to read file: {e}") - results = [] + results = read_output_file("output.txt") assert ( "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." in results[-1] @@ -154,11 +142,7 @@ def test_checkpoint(self): INPUT = "model.ckpt.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - try: - results = read_output_file("output.txt") - except OSError as e: - print(f"Failed to read file: {e}") - results = [] + results = read_output_file("output.txt") assert "This is a multitask model" in results[-8] assert "Available model branches are ['model_1', 'model_2']" in results[-7] assert "The type_map of branch model_1 is ['O', 'H', 'B']" in results[-6] @@ -188,11 +172,7 @@ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" os.system(f"dp --pt show {INPUT} {ATTRIBUTES} 2> output.txt") - try: - results = read_output_file("output.txt") - except OSError as e: - print(f"Failed to read file: {e}") - results = [] + results = read_output_file("output.txt") assert "This is a singletask model" in results[-4] assert "The type_map is ['O', 'H', 'B']" in results[-3] assert ( From d8dadda3c5f417f8366316ce740d948c0d1e0e0f Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 09:30:47 +0000 Subject: [PATCH 41/54] one test debug --- source/tests/pt/test_dp_show.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 3433ef87a5..afeec78468 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -58,6 +58,7 @@ def test_checkpoint(self): in results[-1] ) + ''' def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" @@ -82,6 +83,7 @@ def test_checkpoint_error(self): "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." in results[-1] ) + ''' def tearDown(self): for f in os.listdir("."): @@ -92,7 +94,7 @@ def tearDown(self): if f in ["stat_files"]: shutil.rmtree(f) - +''' class TestMultiTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/multitask.json") @@ -193,3 +195,4 @@ def tearDown(self): os.remove(f) if f in ["stat_files", self.stat_files]: shutil.rmtree(f) +''' From b869cc0e4f119223ef1330b4f0af1c834c01dadb Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 May 2024 09:33:19 +0000 Subject: [PATCH 42/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index afeec78468..99cb8a851a 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -13,9 +13,6 @@ from deepmd.pt.entrypoints.main import ( get_trainer, ) -from deepmd.pt.utils.multi_task import ( - preprocess_shared_params, -) from .model.test_permutation import ( model_se_e2_a, @@ -58,7 +55,7 @@ def test_checkpoint(self): in results[-1] ) - ''' + """ def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" @@ -83,7 +80,7 @@ def test_checkpoint_error(self): "RuntimeError: The 'model-branch' option requires a multitask model. The provided model does not meet this criterion." in results[-1] ) - ''' + """ def tearDown(self): for f in os.listdir("."): @@ -94,7 +91,8 @@ def tearDown(self): if f in ["stat_files"]: shutil.rmtree(f) -''' + +""" class TestMultiTaskModel(unittest.TestCase): def setUp(self): input_json = str(Path(__file__).parent / "water/multitask.json") @@ -195,4 +193,4 @@ def tearDown(self): os.remove(f) if f in ["stat_files", self.stat_files]: shutil.rmtree(f) -''' +""" From 68eda8171b7f8162c64a23cbae59ee2b9c693b66 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Fri, 24 May 2024 09:48:25 +0000 Subject: [PATCH 43/54] Add 2 UT --- source/tests/pt/test_dp_show.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index afeec78468..47950eeb9f 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -58,7 +58,6 @@ def test_checkpoint(self): in results[-1] ) - ''' def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" @@ -74,6 +73,7 @@ def test_frozen_model(self): in results[-1] ) + ''' def test_checkpoint_error(self): INPUT = "model.pt" ATTRIBUTES = "model-branch type-map descriptor fitting-net" From 5554dd2642460fbcf366390ab93d1a936fcb6556 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 May 2024 10:18:06 +0000 Subject: [PATCH 44/54] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/tests/pt/test_dp_show.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/tests/pt/test_dp_show.py b/source/tests/pt/test_dp_show.py index 48c2c613e7..7376552ac4 100644 --- a/source/tests/pt/test_dp_show.py +++ b/source/tests/pt/test_dp_show.py @@ -54,7 +54,7 @@ def test_checkpoint(self): "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}" in results[-1] ) - + def test_frozen_model(self): INPUT = "frozen_model.pth" ATTRIBUTES = "type-map descriptor fitting-net" @@ -77,4 +77,4 @@ def tearDown(self): if f in ["lcurve.out", "frozen_model.pth", "output.txt", "checkpoint"]: os.remove(f) if f in ["stat_files"]: - shutil.rmtree(f) \ No newline at end of file + shutil.rmtree(f) From a4800e212f378189b9e1d919b79b9931cd794457 Mon Sep 17 00:00:00 2001 From: Chengqian-Zhang <2000011006@stu.pku.edu.cn> Date: Mon, 27 May 2024 07:10:34 +0000 Subject: [PATCH 45/54] change UT --- source/frozen_model.pth | Bin 0 -> 1261017 bytes source/tests/pt/common.py | 28 +++++++ source/tests/pt/test_dp_show.py | 131 +++++++++++++++++++++++++++++--- 3 files changed, 148 insertions(+), 11 deletions(-) create mode 100644 source/frozen_model.pth create mode 100644 source/tests/pt/common.py diff --git a/source/frozen_model.pth b/source/frozen_model.pth new file mode 100644 index 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