migrate from setup.py to pyproject.toml (#366)

README.md

@@ -259,11 +259,8 @@ If a valence of 3 is detected on carbon, the formal charge will be assigned to -
 
 # Plugins
 
-One can follow [a simple example](plugin_example/) to add their own format by creating and installing plugins. It's critical to add the [Format](dpdata/format.py) class to `entry_points['dpdata.plugins']` in `setup.py`:
-```py
-    entry_points={
-        'dpdata.plugins': [
-            'random=dpdata_random:RandomFormat'
-        ]
-    },
+One can follow [a simple example](plugin_example/) to add their own format by creating and installing plugins. It's critical to add the [Format](dpdata/format.py) class to `entry_points['dpdata.plugins']` in [`pyproject.toml`](plugin_example/pyproject.toml):
+```toml
+[project.entry-points.'dpdata.plugins']
+random = "dpdata_random:RandomFormat"
 ```

plugin_example/pyproject.toml

@@ -0,0 +1,16 @@
+[build-system]
+requires = ["setuptools>=45"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "dpdata_random"
+version = "0.0.0"
+description = "An example for dpdata plugin"
+dependencies = [
+    'numpy',
+    'dpdata',
+]
+readme = "README.md"
+
+[project.entry-points.'dpdata.plugins']
+random = "dpdata_random:RandomFormat"

pyproject.toml

@@ -0,0 +1,59 @@
+[build-system]
+requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "dpdata"
+dynamic = ["version"]
+description = "Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc."
+authors = [
+  {name = "DeepModeling"},
+  {name = "Han Wang", email = "[email protected]"},
+]
+license = {file = "LICENSE"}
+classifiers = [
+    "Programming Language :: Python :: 3.6",
+    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
+]
+dependencies = [
+    'numpy>=1.14.3',
+    'monty',
+    'scipy',
+    'h5py',
+    'wcmatch',
+    'importlib_metadata>=1.4; python_version < "3.8"',
+]
+requires-python = ">=3.6"
+readme = "README.md"
+keywords = ["lammps", "vasp", "deepmd-kit"]
+
+[project.urls]
+Homepage = "https://github.com/deepmodeling/dpdata"
+documentation = "https://docs.deepmodeling.com/projects/dpdata"
+repository = "https://github.com/deepmodeling/dpdata"
+
+[project.entry-points.console_scripts]
+dpdata = "dpdata.cli:dpdata_cli"
+
+[project.optional-dependencies]
+ase = ['ase']
+amber = ['parmed']
+pymatgen = ['pymatgen']
+docs = [
+    'sphinx',
+    'recommonmark',
+    'sphinx_rtd_theme>=1.0.0rc1',
+    'numpydoc',
+    'm2r2',
+    'deepmodeling-sphinx>=0.1.1',
+    'sphinx-argparse',
+]
+
+[tool.setuptools.packages.find]
+include = ["dpdata*"]
+
+[tool.setuptools.package-data]
+dpdata = ['*.json']
+
+[tool.setuptools_scm]
+write_to = "dpdata/_version.py"