github action for releasing sdist on pypi (#9)

* Fix lint

* Add pipeline to release sdist on pypi

* Missing C files (issue #8)

* Update CI job configuration

* flake8 configuration

.flake8

@@ -1,8 +1,8 @@
 [flake8]
 # https://flake8.pycqa.org/en/2.5.5/warnings.html#error-codes
-ignore = E127, E129, E201, E202, E203, E225, E226, E231, E241, E261, E262, \
-         E265, E266, E301, E302, E303, E305, E401, E701, W391, W504, C901, \
-         F401, E228, E126, W503, E731, E211, E221, E222, E741, E251, E402, \
+ignore = E127, E129, E201, E202, E203, E225, E226, E231, E241, E261, E262,
+         E265, E266, E301, E302, E303, E305, E401, E701, W391, W504, C901,
+         F401, E228, E126, W503, E731, E211, E221, E222, E741, E251, E402,
          E306
 
 exclude = test, .git, __pycache__, build, dist, __init__.py .eggs, *.egg

.github/workflows/ci.yml

@@ -4,17 +4,13 @@ on: [push, pull_request]
 
 jobs:
   build:
-    runs-on: ${{ matrix.os }}
-    strategy:
-      matrix:
-        os: [ubuntu-18.04]
-        python-version: [3.8]
+    runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
-      - name: Set up Python ${{ matrix.python-version }}
+      - name: Set up Python
         uses: actions/setup-python@v2
         with:
-          python-version: ${{ matrix.python-version }}
+          python-version: 3.9
+      - uses: actions/checkout@v2
       - name: Install and Test
         run: |
             set -ex

.github/workflows/lint.yml

@@ -4,12 +4,12 @@ on: [push, pull_request]
 
 jobs:
   flake:
-    runs-on: ubuntu-18.04
+    runs-on: ubuntu-latest
     steps:
       - name: Setup Python
         uses: actions/setup-python@v2
         with:
-          python-version: 3.7
+          python-version: 3.9
       - uses: actions/checkout@v2
       - name: Install flake8
         run: pip install "flake8>=3.7.0"

.github/workflows/publish.yml

@@ -0,0 +1,32 @@
+name: Publish
+
+on:
+  release:
+    types:
+      # Note: editing the prerelease then marking as release does not trigger
+      # this pipeline
+      # - prereleased
+      - released
+  workflow_dispatch:
+
+jobs:
+  release-pypi-sdist:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - name: Build sdist
+        run: |
+          python3 setup.py sdist
+      - name: List available sdist
+        run: |
+          ls ${{ github.workspace }}/dist
+      - name: Publish to PyPI
+        # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags')
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          #password: ${{ secrets.PYPI_TEST_API_TOKEN }}
+          #repository_url: https://test.pypi.org/legacy/
+          password: ${{ secrets.PYPI_API_TOKEN }}
+          packages-dir: ${{ github.workspace }}/dist
+          verbose: true

MANIFEST.in

@@ -4,4 +4,3 @@ include README.md setup.py CHANGELOG LICENSE
 prune pyscf/lib/build pyscf/build
 
 recursive-include pyscf *.dat *.so *.dylib
-recursive-exclude pyscf *.c *.h

pyscf/semiempirical/mindo3.py

@@ -24,7 +24,7 @@
 
 @lib.with_doc(scf.hf.get_hcore.__doc__)
 def get_hcore(mol):
-    assert(not mol.has_ecp())
+    assert not mol.has_ecp()
     nao = mol.nao
 
     atom_charges = mol.atom_charges()
@@ -313,7 +313,7 @@ def nuc_grad_method(self):
 
 
 def _make_mindo_mol(mol):
-    assert(not mol.has_ecp())
+    assert not mol.has_ecp()
     def make_sto_6g(n, l, zeta):
         es = mopac_param.gexps[(n, l)]
         cs = mopac_param.gcoefs[(n, l)]