Merge pull request #17 from hentt30/develop

Develop

.github/workflows/python-publish.yml

@@ -2,12 +2,25 @@ name: Build and upload to PyPI
 
 env:
   CIBW_BUILD: cp36-* cp37-* cp38-* ## Only compile this cpython versions
+  #CIBW_BEFORE_BUILD_WINDOWS: pip install delvewheel
+  #CIBW_REPAIR_WHEEL_COMMAND_WINDOWS: "delvewheel repair -w {dest_dir} {wheel}"
+  # run the package tests using `pytest`
+  CIBW_BEFORE_TEST: pip install pytest && pip install -r requirements.txt
+  CIBW_TEST_COMMAND: pytest {package}/tests
+  #CIBW_SKIP: "*-win32"
+
 # Build on every branch push, tag push, and pull request change:
 #on: [push, pull_request]
 # Alternatively, to publish when a (published) GitHub Release is created, use the following:
 on:
   push:
+    branches:
+      - develop
+      - main
   pull_request:
+    branches:
+      - develop
+      - main
   release:
     types:
       - published
@@ -16,9 +29,17 @@ jobs:
   build_wheels:
     name: Build wheels on ${{ matrix.os }}
     runs-on: ${{ matrix.os }}
+    env:
+      CIBW_MANYLINUX_X86_64_IMAGE: ${{ matrix.many_linux_tag }}
+      CIBW_MANYLINUX_I686_IMAGE: ${{ matrix.many_linux_tag }}
+      CIBW_MANYLINUX_AARCH64_IMAGE: ${{ matrix.many_linux_tag }}
+      CIBW_MANYLINUX_PPC64LE_IMAGE: ${{ matrix.many_linux_tag }}
+      CIBW_MANYLINUX_S390X_IMAGE: ${{ matrix.many_linux_tag }}
+
     strategy:
       matrix:
-        os: [ubuntu-20.04, windows-2019]
+        os: [ubuntu-latest]
+        many_linux_tag: [manylinux1, manylinux2010, manylinux2014]
 
     steps:
       - uses: actions/checkout@v2
@@ -47,7 +68,7 @@ jobs:
           python-version: "3.8"
 
       - name: Build sdist
-        run: pip install numpy && python setup.py sdist
+        run: pip install numpy && python setup.py sdist build_src --inplace
 
       - uses: actions/upload-artifact@v2
         with:
@@ -57,9 +78,9 @@ jobs:
     needs: [build_wheels, build_sdist]
     runs-on: ubuntu-latest
     # upload to PyPI on every tag starting with 'v'
-    if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v')
+    if: github.event_name == 'release' && github.event.action == 'published'
     # alternatively, to publish when a GitHub Release is created, use the following rule:
-    # if: github.event_name == 'release' && github.event.action == 'published'
+    #
     steps:
       - uses: actions/download-artifact@v2
         with:
@@ -69,6 +90,6 @@ jobs:
       - uses: pypa/gh-action-pypi-publish@master
         with:
           user: __token__
-          password: ${{ secrets.PYPI_TOKEN }}
+          password: ${{ secrets.pypi_api_token }}
           verbose: true
           # To test: repository_url: https://test.pypi.org/legacy/

README.rst

@@ -17,7 +17,10 @@ minushalf
    :target: https://pypi.python.org/pypi/minushalf
    :alt: Latest version released on PyPi
 
-
+.. image:: https://pepy.tech/badge/minushalf
+   :target: https://pepy.tech/project/minushalf
+   :alt: Number of downloads
+
 What is minushalf?
 ----------------------
 Minushalf is a CLI developed by GMSN that aims to automate 

docs/source/commands.rst

@@ -436,8 +436,6 @@ by professor `Luiz Guimarães Ferreira <http://lattes.cnpq.br/4694847711359239>`
 
         Returns:
 
-            INP.ae: A copy of the input file for the calculation.
-
             VTOTAL.ae: Contains the atom potential.
 
             OUT: Contains detailed information about the run.

minushalf/commands/run_atomic_program.py

@@ -23,9 +23,6 @@ def run_atomic(quiet: bool):
 
     Returns:
 
-        INP.ae: A copy of the input file for the calculation.
-
-
         VTOTAL.ae: Contains the atom potential.
 
 

requirements.txt

@@ -1,11 +1,10 @@
-bluepy
 numpy>=1.19.4
 pandas>=1.1.5
 fortranformat>=0.2.5
 Click>=7.1.2
 pyfiglet>=0.8
 loguru>=0.5.3
 tabulate>=0.8.7
-pyyaml>=5.3.1
+pyyaml
 scipy>=1.5.4
 aenum>=3.0.0

setup.py

@@ -9,13 +9,12 @@
 with open(path.join(this_directory, 'README.rst'), encoding='utf-8') as f:
     long_description = f.read()
 
-atomic_program = Extension(
-    name="minushalf.atomic_program",
-    sources=[
-        "minushalf/atomic_program/atm_cGuima3.f",
-        "minushalf/atomic_program/atm_cGuima3.pyf"
-    ],
-)
+atomic_program = Extension(name="minushalf.atomic_program",
+                           sources=[
+                               "minushalf/atomic_program/atm_cGuima3.f",
+                               "minushalf/atomic_program/atm_cGuima3.pyf",
+                           ],
+                           extra_compile_args=['-static'])
 
 setup(
     name="minushalf",
@@ -36,7 +35,7 @@
         "pyfiglet>=0.8",
         "loguru>=0.5.3",
         "tabulate>=0.8.7",
-        "pyyaml>=5.3.1",
+        "pyyaml",
         "scipy>=1.5.4",
         "aenum>=3.0.0",
     ],