add SPDX ID to each file (deepmodeling#2639)

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

.license-header.txt

@@ -0,0 +1 @@
+SPDX-License-Identifier: LGPL-3.0-or-later

.pre-commit-config.yaml

@@ -71,5 +71,45 @@ repos:
   hooks:
     - id: cmake-format
     #- id: cmake-lint
+# license header
+- repo: https://github.com/Lucas-C/pre-commit-hooks
+  rev: v1.5.1
+  hooks:
+    # C++, js
+    -   id: insert-license
+        files: \.(c|cc|cpp|js|ts)$
+        args:
+        - --license-filepath
+        - .license-header.txt
+        - --comment-style
+        - //
+        - --no-extra-eol
+    # CSS
+    -   id: insert-license
+        files: \.(css|scss)$
+        args:
+        - --license-filepath
+        - .license-header.txt
+        - --comment-style
+        - /*| *| */
+        - --no-extra-eol
+    # Python
+    -   id: insert-license
+        files: \.(py|pyx)$
+        args:
+        - --license-filepath
+        - .license-header.txt
+        - --comment-style
+        - "#"
+        - --no-extra-eol
+    # HTML
+    -   id: insert-license
+        files: \.(html|vue|xml)$
+        args:
+        - --license-filepath
+        - .license-header.txt
+        - --comment-style
+        - <!--|  ~|  -->
+        - --no-extra-eol
 ci:
   autoupdate_branch: devel

backend/dp_backend.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """A PEP-517 backend to find TensorFlow."""
 from typing import (
     List,

backend/find_tensorflow.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import os
 import site
 from importlib.machinery import (

data/json/json2yaml.py

@@ -1,5 +1,6 @@
 #!/usr/bin/env python3
 
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import argparse
 import json
 from pathlib import (

data/raw/copy_raw.py

@@ -1,5 +1,6 @@
 #!/usr/bin/env python3
 
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import argparse
 import os
 import os.path

data/raw/shuffle_raw.py

@@ -1,5 +1,6 @@
 #!/usr/bin/env python3
 
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import argparse
 import os
 

deepmd/__about__.py

@@ -1 +1,2 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 __version__ = "unknown"

deepmd/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Root of the deepmd package, exposes all public classes and submodules."""
 
 try:

deepmd/__main__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Package dp entry point."""
 
 from .entrypoints.main import (

deepmd/calculator.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """ASE calculator interface module."""
 
 from pathlib import (

deepmd/cluster/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Module that reads node resources, auto detects if running local or on SLURM."""
 
 import os

deepmd/cluster/local.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Get local GPU resources."""
 
 import socket

deepmd/cluster/slurm.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """MOdule to get resources on SLURM cluster.
 
 References

deepmd/common.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Collection of functions and classes used throughout the whole package."""
 
 import json

deepmd/descriptor/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from .descriptor import (
     Descriptor,
 )

deepmd/descriptor/descriptor.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from abc import (
     abstractmethod,
 )

deepmd/descriptor/hybrid.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/descriptor/loc_frame.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/descriptor/se.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     Tuple,
 )

deepmd/descriptor/se_a.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/descriptor/se_a_ebd.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/descriptor/se_a_ef.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/descriptor/se_a_mask.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import warnings
 from typing import (
     Any,

deepmd/descriptor/se_atten.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import logging
 import warnings
 from typing import (

deepmd/descriptor/se_r.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/descriptor/se_t.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/entrypoints/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Submodule that contains all the DeePMD-Kit entry point scripts."""
 
 from ..infer.model_devi import (

deepmd/entrypoints/compress.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Compress a model, which including tabulating the embedding-net."""
 
 import json

deepmd/entrypoints/convert.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from deepmd.utils.convert import (
     convert_10_to_21,
     convert_012_to_21,

deepmd/entrypoints/doc.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Module that prints train input arguments docstrings."""
 
 from deepmd.utils.argcheck import (

deepmd/entrypoints/freeze.py

@@ -1,4 +1,5 @@
 #!/usr/bin/env python3
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Script for freezing TF trained graph so it can be used with LAMMPS and i-PI.
 
 References

deepmd/entrypoints/ipi.py

@@ -1,32 +1,33 @@
-"""Use dp_ipi inside the Python package."""
-import os
-import subprocess
-import sys
-from typing import (
-    List,
-)
-
-from deepmd.lmp import (
-    get_op_dir,
-)
-
-ROOT_DIR = get_op_dir()
-
-
-def _program(name: str, args: List[str]):
-    """Execuate a program.
-
-    Parameters
-    ----------
-    name : str
-        the name of the program
-    args : list of str
-        list of arguments
-    """
-    return subprocess.call([os.path.join(ROOT_DIR, name)] + args, close_fds=False)
-
-
-def dp_ipi():
-    """dp_ipi."""
-    suffix = ".exe" if os.name == "nt" else ""
-    raise SystemExit(_program("dp_ipi" + suffix, sys.argv[1:]))
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Use dp_ipi inside the Python package."""
+import os
+import subprocess
+import sys
+from typing import (
+    List,
+)
+
+from deepmd.lmp import (
+    get_op_dir,
+)
+
+ROOT_DIR = get_op_dir()
+
+
+def _program(name: str, args: List[str]):
+    """Execuate a program.
+
+    Parameters
+    ----------
+    name : str
+        the name of the program
+    args : list of str
+        list of arguments
+    """
+    return subprocess.call([os.path.join(ROOT_DIR, name)] + args, close_fds=False)
+
+
+def dp_ipi():
+    """dp_ipi."""
+    suffix = ".exe" if os.name == "nt" else ""
+    raise SystemExit(_program("dp_ipi" + suffix, sys.argv[1:]))

deepmd/entrypoints/main.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """DeePMD-Kit entry point module."""
 
 import argparse

deepmd/entrypoints/neighbor_stat.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import logging
 from typing import (
     List,

deepmd/entrypoints/test.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Test trained DeePMD model."""
 import logging
 from pathlib import (

deepmd/entrypoints/train.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """DeePMD training entrypoint script.
 
 Can handle local or distributed training.

deepmd/entrypoints/transfer.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Module used for transfering parameters between models."""
 
 import logging

deepmd/env.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Module that sets tensorflow working environment and exports inportant constants."""
 
 import ctypes

deepmd/fit/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from .dipole import (
     DipoleFittingSeA,
 )

deepmd/fit/dipole.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     List,
     Optional,

deepmd/fit/dos.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import logging
 from typing import (
     List,

deepmd/fit/ener.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import logging
 from typing import (
     List,

deepmd/fit/fitting.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from abc import (
     abstractmethod,
 )

deepmd/fit/polar.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import warnings
 from typing import (
     List,

deepmd/infer/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Submodule containing all the implemented potentials."""
 
 from pathlib import (

deepmd/infer/data_modifier.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import os
 from typing import (
     List,

deepmd/infer/deep_dipole.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     TYPE_CHECKING,
 )

deepmd/infer/deep_dos.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import logging
 from typing import (
     TYPE_CHECKING,

deepmd/infer/deep_eval.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from functools import (
     lru_cache,
 )

deepmd/infer/deep_polar.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     TYPE_CHECKING,
     List,

deepmd/infer/deep_pot.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 import logging
 from typing import (
     TYPE_CHECKING,

deepmd/infer/deep_tensor.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     TYPE_CHECKING,
     List,

deepmd/infer/deep_wfc.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     TYPE_CHECKING,
 )

deepmd/infer/ewald_recp.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     Tuple,
 )

deepmd/infer/model_devi.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     Tuple,
 )

deepmd/lmp.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Register entry points for lammps-wheel."""
 import os
 import platform

deepmd/loggers/__init__.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Module taking care of logging duties."""
 
 from .loggers import (

deepmd/loggers/loggers.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 """Logger initialization for package."""
 
 import logging