From 3700f884af28d4a73e2b974d4289b0c7b7d63bef Mon Sep 17 00:00:00 2001 From: AnuragKr Date: Tue, 20 Dec 2022 14:15:28 +0530 Subject: [PATCH 1/5] Fixed a typo inside function comment --- deepmd/common.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/common.py b/deepmd/common.py index 1146f291d5..26cdf5bab0 100644 --- a/deepmd/common.py +++ b/deepmd/common.py @@ -137,7 +137,7 @@ def add_data_requirement( must : bool, optional specifi if the `*.npy` data file must exist, by default False high_prec : bool, optional - if tru load data to `np.float64` else `np.float32`, by default False + if true load data to `np.float64` else `np.float32`, by default False type_sel : bool, optional select only certain type of atoms, by default None repeat : int, optional From c02147bed10248916f1c21daa3a614c85f0c35ca Mon Sep 17 00:00:00 2001 From: AnuragKr Date: Sun, 8 Jan 2023 15:01:12 +0530 Subject: [PATCH 2/5] Typo Correction --- deepmd/entrypoints/train.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/entrypoints/train.py b/deepmd/entrypoints/train.py index 552477dd13..5703324ac0 100755 --- a/deepmd/entrypoints/train.py +++ b/deepmd/entrypoints/train.py @@ -75,7 +75,7 @@ def train( Raises ------ RuntimeError - if distributed training job nem is wrong + if distributed training job name is wrong """ run_opt = RunOptions( init_model=init_model, From fa40e7bc0b6f6a6b5323bb329d41b70842cb10fb Mon Sep 17 00:00:00 2001 From: AnuragKr Date: Sun, 8 Jan 2023 15:30:23 +0530 Subject: [PATCH 3/5] Typo correction in runoptions class --- deepmd/train/run_options.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/train/run_options.py b/deepmd/train/run_options.py index 3d4e5e599e..9cf8095edb 100644 --- a/deepmd/train/run_options.py +++ b/deepmd/train/run_options.py @@ -54,7 +54,7 @@ class RunOptions: - """Class with inf oon how to run training (cluster, MPI and GPU config). + """Class with info on how to run training (cluster, MPI and GPU config). Attributes ---------- From cf64421003dcecc1154ad3c1d0a2464e92109220 Mon Sep 17 00:00:00 2001 From: AnuragKr Date: Wed, 5 Apr 2023 12:13:32 +0530 Subject: [PATCH 4/5] Added return parameter information inside nbor_list func of descriptor. --- deepmd/descriptor/se_a.py | 4 +++- deepmd/descriptor/se_a_ef.py | 4 +++- deepmd/descriptor/se_r.py | 4 +++- deepmd/descriptor/se_t.py | 4 +++- 4 files changed, 12 insertions(+), 4 deletions(-) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index 73221c1f91..b9fc80f337 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -273,7 +273,9 @@ def get_dim_rot_mat_1(self) -> int: return self.filter_neuron[-1] def get_nlist(self) -> Tuple[tf.Tensor, tf.Tensor, List[int], List[int]]: - """Returns + """Returns neighbor information. + + Returns ------- nlist Neighbor list diff --git a/deepmd/descriptor/se_a_ef.py b/deepmd/descriptor/se_a_ef.py index a94939f9db..a246e5fb54 100644 --- a/deepmd/descriptor/se_a_ef.py +++ b/deepmd/descriptor/se_a_ef.py @@ -140,7 +140,9 @@ def get_rot_mat(self) -> tf.Tensor: return self.qmat def get_nlist(self) -> Tuple[tf.Tensor, tf.Tensor, List[int], List[int]]: - """Returns + """Returns neighbor information. + + Returns ------- nlist Neighbor list diff --git a/deepmd/descriptor/se_r.py b/deepmd/descriptor/se_r.py index 664848d248..3ed02ec8ce 100644 --- a/deepmd/descriptor/se_r.py +++ b/deepmd/descriptor/se_r.py @@ -190,7 +190,9 @@ def get_dim_out(self): return self.filter_neuron[-1] def get_nlist(self): - """Returns + """Returns neighbor information. + + Returns ------- nlist Neighbor list diff --git a/deepmd/descriptor/se_t.py b/deepmd/descriptor/se_t.py index f908fd2e32..6d009ec568 100644 --- a/deepmd/descriptor/se_t.py +++ b/deepmd/descriptor/se_t.py @@ -193,7 +193,9 @@ def get_dim_out(self) -> int: return self.filter_neuron[-1] def get_nlist(self) -> Tuple[tf.Tensor, tf.Tensor, List[int], List[int]]: - """Returns + """Returns neighbor information. + + Returns ------- nlist Neighbor list From 87e53bdd57d30051dcf3b7617e7168b96b915ce4 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 5 Apr 2023 06:45:58 +0000 Subject: [PATCH 5/5] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/descriptor/se_a.py | 2 +- deepmd/descriptor/se_a_ef.py | 2 +- deepmd/descriptor/se_t.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index b9fc80f337..d964cf824a 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -274,7 +274,7 @@ def get_dim_rot_mat_1(self) -> int: def get_nlist(self) -> Tuple[tf.Tensor, tf.Tensor, List[int], List[int]]: """Returns neighbor information. - + Returns ------- nlist diff --git a/deepmd/descriptor/se_a_ef.py b/deepmd/descriptor/se_a_ef.py index a246e5fb54..0dbad403f4 100644 --- a/deepmd/descriptor/se_a_ef.py +++ b/deepmd/descriptor/se_a_ef.py @@ -141,7 +141,7 @@ def get_rot_mat(self) -> tf.Tensor: def get_nlist(self) -> Tuple[tf.Tensor, tf.Tensor, List[int], List[int]]: """Returns neighbor information. - + Returns ------- nlist diff --git a/deepmd/descriptor/se_t.py b/deepmd/descriptor/se_t.py index 6d009ec568..7615275a82 100644 --- a/deepmd/descriptor/se_t.py +++ b/deepmd/descriptor/se_t.py @@ -194,7 +194,7 @@ def get_dim_out(self) -> int: def get_nlist(self) -> Tuple[tf.Tensor, tf.Tensor, List[int], List[int]]: """Returns neighbor information. - + Returns ------- nlist