Merge devel into master

.github/workflows/build_wheel.yml

@@ -136,6 +136,41 @@ jobs:
           tags: ${{ steps.meta.outputs.tags }}
           labels: ${{ steps.meta.outputs.labels }}
 
+  build_pypi_index:
+    needs: [build_wheels, build_sdist]
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/download-artifact@v3
+        with:
+          name: artifact
+          path: dist/packages
+      - uses: actions/setup-python@v4
+        name: Install Python
+        with:
+          python-version: '3.11'
+      - run: pip install dumb-pypi
+      - run: |
+          ls dist/packages > package_list.txt
+          dumb-pypi --output-dir dist --packages-url ../../packages --package-list package_list.txt --title "DeePMD-kit Developed Packages"
+      - name: Upload Pages artifact
+        uses: actions/upload-pages-artifact@v2
+        with:
+          path: dist
+  deploy_pypi_index:
+    needs: build_pypi_index
+    permissions:
+      pages: write
+      id-token: write
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
+    runs-on: ubuntu-latest
+    if: github.event_name == 'push' && github.ref == 'refs/heads/devel' && github.repository_owner == 'deepmodeling'
+    steps:
+      - name: Deploy to GitHub Pages
+        id: deployment
+        uses: actions/deploy-pages@v2
+
   pass:
     name: Pass testing build wheels
     needs: [build_wheels, build_sdist]

.github/workflows/test_cc.yml

@@ -30,7 +30,7 @@ jobs:
     # TODO: remove ase version when ase has new release
     - run: |
         python -m pip install -U pip
-        python -m pip install -e .[cpu,test,lmp] "ase @ https://github.com/rosswhitfield/ase/archive/edd03571aff6944b77b4a4b055239f3c3e4eeb66.zip"
+        python -m pip install -e .[cpu,test,lmp] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
       env:
         DP_BUILD_TESTING: 1
     - run: pytest --cov=deepmd source/lmp/tests

.github/workflows/test_cuda.yml

@@ -36,7 +36,7 @@ jobs:
     - name: Set PyPI mirror for Aliyun cloud machine
       run: python -m pip config --user set global.index-url https://mirrors.aliyun.com/pypi/simple/
     - run: python -m pip install -U "pip>=21.3.1,!=23.0.0"
-    - run: python -m pip install -v -e .[gpu,test,lmp,cu11] "ase @ https://github.com/rosswhitfield/ase/archive/edd03571aff6944b77b4a4b055239f3c3e4eeb66.zip"
+    - run: python -m pip install -v -e .[gpu,test,lmp,cu11] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
       env:
         DP_BUILD_TESTING: 1
         DP_VARIANT: cuda

.pre-commit-config.yaml

@@ -30,13 +30,13 @@ repos:
       exclude: ^source/3rdparty
 -   repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.0.292
+    rev: v0.1.1
     hooks:
     - id: ruff
       args: ["--fix"]
       exclude: ^source/3rdparty
 -   repo: https://github.com/psf/black-pre-commit-mirror
-    rev: 23.9.1
+    rev: 23.10.0
     hooks:
     -   id: black-jupyter
         exclude: ^source/3rdparty
@@ -54,7 +54,7 @@ repos:
     -   id: blacken-docs
 # C++
 -   repo: https://github.com/pre-commit/mirrors-clang-format
-    rev: v16.0.6
+    rev: v17.0.3
     hooks:
     -   id: clang-format
         exclude: ^source/3rdparty|source/lib/src/gpu/cudart/.+\.inc

deepmd/descriptor/se_a.py

@@ -469,13 +469,6 @@ def enable_compression(
                 "empty embedding-net are not supported in model compression!"
             )
 
-        for ii in range(len(self.filter_neuron) - 1):
-            if self.filter_neuron[ii] * 2 != self.filter_neuron[ii + 1]:
-                raise NotImplementedError(
-                    "Model Compression error: descriptor neuron [%s] is not supported by model compression! "
-                    "The size of the next layer of the neural network must be twice the size of the previous layer."
-                    % ",".join([str(item) for item in self.filter_neuron])
-                )
         if self.stripped_type_embedding:
             ret_two_side = get_pattern_nodes_from_graph_def(
                 graph_def, f"filter_type_all{suffix}/.+_two_side_ebd"

deepmd/descriptor/se_atten.py

@@ -387,14 +387,6 @@ def enable_compression(
                 "empty embedding-net are not supported in model compression!"
             )
 
-        for ii in range(len(self.filter_neuron) - 1):
-            if self.filter_neuron[ii] * 2 != self.filter_neuron[ii + 1]:
-                raise NotImplementedError(
-                    "Model Compression error: descriptor neuron [%s] is not supported by model compression! "
-                    "The size of the next layer of the neural network must be twice the size of the previous layer."
-                    % ",".join([str(item) for item in self.filter_neuron])
-                )
-
         if self.attn_layer != 0:
             raise RuntimeError("can not compress model when attention layer is not 0.")
 

deepmd/descriptor/se_r.py

@@ -334,14 +334,6 @@ def enable_compression(
             not self.filter_resnet_dt
         ), "Model compression error: descriptor resnet_dt must be false!"
 
-        for ii in range(len(self.filter_neuron) - 1):
-            if self.filter_neuron[ii] * 2 != self.filter_neuron[ii + 1]:
-                raise NotImplementedError(
-                    "Model Compression error: descriptor neuron [%s] is not supported by model compression! "
-                    "The size of the next layer of the neural network must be twice the size of the previous layer."
-                    % ",".join([str(item) for item in self.filter_neuron])
-                )
-
         self.compress = True
         self.table = DPTabulate(
             self,

deepmd/descriptor/se_t.py

@@ -349,14 +349,6 @@ def enable_compression(
             not self.filter_resnet_dt
         ), "Model compression error: descriptor resnet_dt must be false!"
 
-        for ii in range(len(self.filter_neuron) - 1):
-            if self.filter_neuron[ii] * 2 != self.filter_neuron[ii + 1]:
-                raise NotImplementedError(
-                    "Model Compression error: descriptor neuron [%s] is not supported by model compression! "
-                    "The size of the next layer of the neural network must be twice the size of the previous layer."
-                    % ",".join([str(item) for item in self.filter_neuron])
-                )
-
         self.compress = True
         self.table = DPTabulate(
             self,

deepmd/entrypoints/convert.py

@@ -5,6 +5,7 @@
     convert_12_to_21,
     convert_13_to_21,
     convert_20_to_21,
+    convert_pb_to_pbtxt,
     convert_pbtxt_to_pb,
     convert_to_21,
 )
@@ -17,20 +18,26 @@ def convert(
     output_model: str,
     **kwargs,
 ):
-    if FROM == "auto":
-        convert_to_21(input_model, output_model)
-    elif FROM == "0.12":
-        convert_012_to_21(input_model, output_model)
-    elif FROM == "1.0":
-        convert_10_to_21(input_model, output_model)
-    elif FROM in ["1.1", "1.2"]:
-        # no difference between 1.1 and 1.2
-        convert_12_to_21(input_model, output_model)
-    elif FROM == "1.3":
-        convert_13_to_21(input_model, output_model)
-    elif FROM == "2.0":
-        convert_20_to_21(input_model, output_model)
-    elif FROM == "pbtxt":
-        convert_pbtxt_to_pb(input_model, output_model)
+    if output_model[-6:] == ".pbtxt":
+        if input_model[-6:] != ".pbtxt":
+            convert_pb_to_pbtxt(input_model, output_model)
+        else:
+            raise RuntimeError("input model is already pbtxt")
     else:
-        raise RuntimeError("unsupported model version " + FROM)
+        if FROM == "auto":
+            convert_to_21(input_model, output_model)
+        elif FROM == "0.12":
+            convert_012_to_21(input_model, output_model)
+        elif FROM == "1.0":
+            convert_10_to_21(input_model, output_model)
+        elif FROM in ["1.1", "1.2"]:
+            # no difference between 1.1 and 1.2
+            convert_12_to_21(input_model, output_model)
+        elif FROM == "1.3":
+            convert_13_to_21(input_model, output_model)
+        elif FROM == "2.0":
+            convert_20_to_21(input_model, output_model)
+        elif FROM == "pbtxt":
+            convert_pbtxt_to_pb(input_model, output_model)
+        else:
+            raise RuntimeError("unsupported model version " + FROM)

deepmd/entrypoints/freeze.py

@@ -511,9 +511,13 @@ def freeze(
     # We import the meta graph and retrieve a Saver
     try:
         # In case paralle training
-        import horovod.tensorflow as _  # noqa: F401
+        import horovod.tensorflow as HVD
     except ImportError:
         pass
+    else:
+        HVD.init()
+        if HVD.rank() > 0:
+            return
     saver = tf.train.import_meta_graph(
         f"{input_checkpoint}.meta", clear_devices=clear_devices
     )

deepmd/entrypoints/train.py

@@ -406,9 +406,7 @@ def get_nbor_stat(jdata, rcut, one_type: bool = False):
             tmp_data.get_batch()
             assert (
                 tmp_data.get_type_map()
-            ), "In multi-task mode, 'type_map.raw' must be defined in data systems {}! ".format(
-                systems
-            )
+            ), f"In multi-task mode, 'type_map.raw' must be defined in data systems {systems}! "
             if train_data is None:
                 train_data = tmp_data
             else:

deepmd/env.py

@@ -89,6 +89,7 @@ def dlopen_library(module: str, filename: str):
     "global_cvt_2_tf_float",
     "global_cvt_2_ener_float",
     "MODEL_VERSION",
+    "SHARED_LIB_DIR",
     "SHARED_LIB_MODULE",
     "default_tf_session_config",
     "reset_default_tf_session_config",

deepmd/fit/dos.py

@@ -168,7 +168,7 @@ def get_numb_fparam(self) -> int:
 
     def get_numb_aparam(self) -> int:
         """Get the number of atomic parameters."""
-        return self.numb_fparam
+        return self.numb_aparam
 
     def get_numb_dos(self) -> int:
         """Get the number of gridpoints in energy space."""

deepmd/fit/ener.py

@@ -228,7 +228,7 @@ def get_numb_fparam(self) -> int:
 
     def get_numb_aparam(self) -> int:
         """Get the number of atomic parameters."""
-        return self.numb_fparam
+        return self.numb_aparam
 
     def compute_output_stats(self, all_stat: dict, mixed_type: bool = False) -> None:
         """Compute the ouput statistics.

deepmd/infer/deep_pot.py

@@ -307,7 +307,10 @@ def _get_natoms_and_nframes(
             natoms = len(atom_types[0])
         else:
             natoms = len(atom_types)
-        coords = np.reshape(np.array(coords), [-1, natoms * 3])
+        if natoms == 0:
+            assert coords.size == 0
+        else:
+            coords = np.reshape(np.array(coords), [-1, natoms * 3])
         nframes = coords.shape[0]
         return natoms, nframes
 
@@ -415,7 +418,7 @@ def _prepare_feed_dict(
             atom_types = np.array(atom_types, dtype=int).reshape([-1, natoms])
         else:
             atom_types = np.array(atom_types, dtype=int).reshape([-1])
-        coords = np.reshape(np.array(coords), [-1, natoms * 3])
+        coords = np.reshape(np.array(coords), [nframes, natoms * 3])
         if cells is None:
             pbc = False
             # make cells to work around the requirement of pbc

deepmd/lmp.py

@@ -18,6 +18,7 @@
 )
 
 from deepmd.env import (
+    SHARED_LIB_DIR,
     TF_VERSION,
     tf,
 )
@@ -74,7 +75,7 @@ def get_library_path(module: str, filename: str) -> List[str]:
     raise RuntimeError("Unsupported platform")
 
 tf_dir = tf.sysconfig.get_lib()
-op_dir = str((Path(__file__).parent / "lib").absolute())
+op_dir = str(SHARED_LIB_DIR)
 
 
 cuda_library_paths = []

deepmd/model/dos.py

@@ -88,7 +88,7 @@ def get_numb_fparam(self) -> int:
 
     def get_numb_aparam(self) -> int:
         """Get the number of atomic parameters."""
-        return self.numb_fparam
+        return self.numb_aparam
 
     def data_stat(self, data):
         all_stat = make_stat_input(data, self.data_stat_nbatch, merge_sys=False)

deepmd/model/ener.py

@@ -120,7 +120,7 @@ def get_numb_fparam(self) -> int:
 
     def get_numb_aparam(self) -> int:
         """Get the number of atomic parameters."""
-        return self.numb_fparam
+        return self.numb_aparam
 
     def data_stat(self, data):
         all_stat = make_stat_input(data, self.data_stat_nbatch, merge_sys=False)

deepmd/train/trainer.py

@@ -368,12 +368,12 @@ def _build_network(self, data, suffix=""):
                 self.place_holders[kk] = tf.placeholder(
                     GLOBAL_TF_FLOAT_PRECISION, [None], "t_" + kk
                 )
-            self._get_place_horders(data_requirement)
+            self._get_place_holders(data_requirement)
         else:
             if not self.multi_task_mode:
-                self._get_place_horders(data.get_data_dict())
+                self._get_place_holders(data.get_data_dict())
             else:
-                self._get_place_horders(data[next(iter(data.keys()))].get_data_dict())
+                self._get_place_holders(data[next(iter(data.keys()))].get_data_dict())
 
         self.place_holders["type"] = tf.placeholder(tf.int32, [None], name="t_type")
         self.place_holders["natoms_vec"] = tf.placeholder(
@@ -1035,7 +1035,7 @@ def save_compressed(self):
         if self.is_compress:
             self.saver.save(self.sess, os.path.join(os.getcwd(), self.save_ckpt))
 
-    def _get_place_horders(self, data_dict):
+    def _get_place_holders(self, data_dict):
         for kk in data_dict.keys():
             if kk == "type":
                 continue