migrate from setup.py to pyproject.toml (#86)

* migrate from setup.py to pyproject.toml

* remove requirements.txt

* update dockerfile

* fix module matching bug

* update test

* switch to pip install in CI test

* fix doc building

Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>

.github/workflows/test.yml

@@ -19,7 +19,7 @@ jobs:
         python-version: ${{ matrix.python-version }}
     - name: Install dependencies
       run: | 
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+        pip install -e .
         pip install mock coverage codecov 
     - name: Test
       run: SKIP_UT_WITH_DFLOW=0 DFLOW_DEBUG=1 coverage run --source=./dpgen2 -m unittest && coverage report

Dockerfile

@@ -1,7 +1,5 @@
 FROM dptechnology/dflow:latest
 
 WORKDIR /data/dpgen2
-ADD requirements.txt ./
-RUN pip install -r requirements.txt
 COPY ./ ./
 RUN pip install .

pyproject.toml

@@ -0,0 +1,54 @@
+[build-system]
+requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "dpgen2"
+dynamic = ["version"]
+description = "DPGEN2: concurrent learning workflow generating the machine learning potential energy models."
+authors = [
+  {name = "DeepModeling"},
+]
+license = {file = "LICENSE"}
+classifiers = [
+    "Programming Language :: Python :: 3.7",
+    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
+]
+dependencies = [
+	     'numpy',
+	     'dpdata',
+	     'pydflow>=1.5.10',
+	     'dargs>=0.3.1',
+]
+requires-python = ">=3.7"
+readme = "README.md"
+keywords = ["deep potential", "concurrent learning", "work flow"]
+
+[project.urls]
+Homepage = "https://github.com/deepmodeling/dpgen2"
+documentation = "https://docs.deepmodeling.com/projects/dpgen2"
+repository = "https://github.com/deepmodeling/dpgen2"
+
+[project.entry-points.console_scripts]
+dpgen2 = "dpgen2.entrypoint.main:main"
+
+[project.optional-dependencies]
+docs = [
+     'sphinx',
+     'recommonmark',
+     'sphinx_rtd_theme>=1.0.0rc1',
+     'numpydoc',
+     'myst_parser',
+     'deepmodeling_sphinx',
+     'sphinx-argparse',
+     "dargs>=0.3.1",
+]
+
+[tool.setuptools.packages.find]
+include = ["dpgen2*"]
+
+[tool.setuptools.package-data]
+dpgen2 = ['*.json']
+
+[tool.setuptools_scm]
+write_to = "dpgen2/_version.py"