fix code style (#177)

* fix import

* Update test_model.py

* delete unused files

* pre-commit

* fix import

* fix import

* fix imports

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

* fix jit error

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

* disable --failfast so we can check all failure

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

* ignore RUF005

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

* seed

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

* fix seed

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Duo <50307526+iProzd@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

.github/workflows/ci-test.yml

@@ -21,5 +21,5 @@ jobs:
         pip install -e .
         pip install -r tests/requirements.txt
     - name: Test
-      run: DEVICE=cpu PREPROCESS_DEVICE=cpu DISABLE_TQDM=True coverage run --source=./deepmd_pt -m unittest -v -f && coverage report
+      run: DEVICE=cpu PREPROCESS_DEVICE=cpu DISABLE_TQDM=True coverage run --source=./deepmd_pt -m unittest -v && coverage report
     - uses: codecov/codecov-action@v3

.license-header.txt

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

.pre-commit-config.yaml

@@ -0,0 +1,113 @@
+# See https://pre-commit.com for more information
+# See https://pre-commit.com/hooks.html for more hooks
+repos:
+-   repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.5.0
+    hooks:
+    -   id: trailing-whitespace
+        exclude: "^.+\\.pth$"
+    -   id: end-of-file-fixer
+        exclude: "^.+\\.pth$"
+    -   id: check-yaml
+    -   id: check-json
+    -   id: check-added-large-files
+        args: ['--maxkb=1024', '--enforce-all']
+    -   id: check-merge-conflict
+    -   id: check-symlinks
+    -   id: check-toml
+# Python
+-   repo: https://github.com/PyCQA/isort
+    rev: 5.13.2
+    hooks:
+    - id: isort
+      files: \.py$
+      exclude: ^source/3rdparty
+-   repo: https://github.com/astral-sh/ruff-pre-commit
+    # Ruff version.
+    rev: v0.1.13
+    hooks:
+    - id: ruff
+      args: ["--fix"]
+      exclude: ^source/3rdparty
+      types_or: [python, pyi, jupyter]
+    - id: ruff-format
+      exclude: ^source/3rdparty
+      types_or: [python, pyi, jupyter]
+# numpydoc
+-   repo: https://github.com/Carreau/velin
+    rev: 0.0.12
+    hooks:
+    - id: velin
+      args: ["--write"]
+      exclude: ^source/3rdparty
+# Python inside docs
+-   repo: https://github.com/asottile/blacken-docs
+    rev: 1.16.0
+    hooks:
+    -   id: blacken-docs
+# C++
+-   repo: https://github.com/pre-commit/mirrors-clang-format
+    rev: v17.0.6
+    hooks:
+    -   id: clang-format
+        exclude: ^source/3rdparty|source/lib/src/gpu/cudart/.+\.inc
+# CSS
+-   repo: https://github.com/pre-commit/mirrors-csslint
+    rev: v1.0.5
+    hooks:
+    -   id: csslint
+# Shell
+- repo: https://github.com/scop/pre-commit-shfmt
+  rev: v3.7.0-4
+  hooks:
+    - id: shfmt
+# CMake
+- repo: https://github.com/cheshirekow/cmake-format-precommit
+  rev: v0.6.13
+  hooks:
+    - id: cmake-format
+    #- id: cmake-lint
+# license header
+- repo: https://github.com/Lucas-C/pre-commit-hooks
+  rev: v1.5.4
+  hooks:
+    # C++, js
+    -   id: insert-license
+        files: \.(c|cc|cpp|js|ts|h|hpp)$
+        args:
+        - --license-filepath
+        - .license-header.txt
+        - --comment-style
+        - //
+        - --no-extra-eol
+        exclude: ^source/3rdparty|source/lib/src/gpu/cudart/.+\.inc
+    # 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
+        exclude: ^source/3rdparty
+    # HTML
+    -   id: insert-license
+        files: \.(html|vue|xml)$
+        args:
+        - --license-filepath
+        - .license-header.txt
+        - --comment-style
+        - <!--|  ~|  -->
+        - --no-extra-eol
+ci:
+  autoupdate_branch: devel

LICENSE

@@ -162,4 +162,4 @@ General Public License ever published by the Free Software Foundation.
 whether future versions of the GNU Lesser General Public License shall
 apply, that proxy's public statement of acceptance of any version is
 permanent authorization for you to choose that version for the
-Library.
+Library.

README.md

@@ -142,7 +142,7 @@ self.dataloaders: List[DataLoader] = []
 for system in systems:
     dl = create_dataloader(system)
     self.dataloaders.append(dl)
-    for _ in range(len(dl)): # len(dl) == how many mini-batches in this system
+    for _ in range(len(dl)):  # len(dl) == how many mini-batches in this system
         index.append(len(self.dataloaders) - 1)
 ```
 

deepmd_pt/__init__.py

@@ -1,6 +1,5 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 try:
     from ._version import version as __version__
 except ImportError:
-    from .__about__ import (
-        __version__,
-    )
+    from .__about__ import __version__ as __version__

deepmd_pt/entrypoints/__init__.py

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