iMolpro 0.2026.3__tar.gz

imolpro-0.2026.3/.dockerignore

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+*
+!requirements.txt

imolpro-0.2026.3/.gitattributes

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+src/_version.py export-subst
+_version.py export-subst

imolpro-0.2026.3/.github/workflows/clean-releases.yml

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+permissions:
+  contents: write
+name: Clean releases
+on:
+  push:
+    branches:
+      - 'none'
+
+jobs:
+  clean:
+    name: Clean
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - name: Delete old test releases
+        uses: dev-drprasad/delete-older-releases@v0.3.2
+        with:
+          #          repo: <owner>/<repoName> # defaults to current repo
+          keep_latest: 1
+          #          keep_min_download_counts: 1 # Optional parameters
+          #          delete_expired_data: 10 # Optional parameters
+          delete_tag_pattern: '.*test*' # defaults to ""
+          delete_tags: true
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      - name: Delete old pre-releases
+        uses: dev-drprasad/delete-older-releases@v0.3.2
+        with:
+#          repo: <owner>/<repoName> # defaults to current repo
+          keep_latest: 5
+#          keep_min_download_counts: 1 # Optional parameters
+          delete_expired_data: 2 # Optional parameters
+          delete_tag_pattern: '^0\.[0-9].*' # defaults to ""
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

imolpro-0.2026.3/.github/workflows/deploy.yml

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+permissions:
+  contents: write
+name: Deploy
+on:
+  push:
+    tags:
+      - '*'
+    branches:
+      - '*candidate*'
+jobs:
+  deploy:
+    name: Deploy on Unix
+    runs-on: ${{ matrix.os }}
+    timeout-minutes: 30
+    strategy:
+      matrix:
+        os: [ ubuntu-24.04, ubuntu-24.04-arm, macos-latest, macos-15-intel ]
+        include:
+          - os: macos-latest
+            mac: 1
+          - os: macos-15-intel
+            mac: 1
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+           python-version: '3.13'
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: iMolpro-github
+      - name: Setup temporary installer signing keychain
+        uses: apple-actions/import-codesign-certs@v4
+        if: ${{ matrix.mac }}
+        with:
+          p12-file-base64: ${{ secrets.CERTIFICATES_P12 }}
+          p12-password: ${{ secrets.CERTIFICATES_P12_PW }}
+      - name: Information on certificates
+        if: ${{ matrix.mac }}
+        run: |
+          security find-identity -v
+          security find-certificate -a
+      - name: Build
+        env:
+          MOLPRO_TEACH_URL: ${{ secrets.MOLPRO_TEACH_URL }}
+        run: |
+          if [ -z "${CONDA_EXE}" ]; then export CONDA_EXE=$(readlink -f $(which conda)) ; fi
+          conda config --set solver libmamba
+          . $(dirname $CONDA_EXE)/../etc/profile.d/conda.sh
+          conda activate iMolpro-github
+          bash build.sh
+      - name: Upload artifacts
+        uses: actions/upload-artifact@v4
+        if: ${{ ! startsWith(github.ref, 'refs/tags/') }}
+        with:
+          name: iMolpro-${{ matrix.os }}
+          path: |
+            dist/*bz2
+            dist/*dmg
+            dist/*pkg
+            dist/*.deb
+            dist/*.rpm
+      - name: Notarize
+        if: ${{ matrix.mac }}
+        run: |
+          for f in $(find dist -name '*.pkg' -o -name '*.dmg') ; do xcrun notarytool submit $f --apple-id ${{ secrets.APPLE_NOTARYTOOL_APPLE_ID }} --team-id ${{ secrets.APPLE_NOTARYTOOL_TEAM_ID }} --password ${{ secrets.APPLE_NOTARYTOOL_PASSWORD }} --wait ; done
+          for f in $(find dist -name '*.pkg' -o -name '*.dmg') ; do xcrun stapler staple $f ; done
+      - name: Release
+        uses: softprops/action-gh-release@v2
+        if: startsWith(github.ref, 'refs/tags/')
+        with:
+          files: |
+            dist/*bz2
+            dist/*dmg
+            dist/*pkg
+            dist/*.deb
+            dist/*.rpm
+          make_latest: false
+          prerelease: true
+  deploy-windows:
+    name:  Deploy on Windows
+    runs-on: windows-latest
+#    if: startsWith(github.ref, 'refs/tags/')
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: iMolpro-github
+          auto-activate-base: false
+          conda-remove-defaults: 'true'
+      - uses: milliewalky/setup-7-zip@v2
+      - name: Build
+        env:
+          MOLPRO_TEACH_URL: ${{ secrets.MOLPRO_TEACH_URL }}
+        shell: pwsh
+        run: .\build.ps1
+      - name: Azure Trusted Signing
+        uses: azure/trusted-signing-action@v0.4.0
+        with:
+          azure-tenant-id: ${{ secrets.AZURE_TENANT_ID }}
+          azure-client-id: ${{ secrets.AZURE_CLIENT_ID }}
+          azure-client-secret: ${{ secrets.AZURE_CLIENT_SECRET }}
+          endpoint: ${{ secrets.AZURE_ENDPOINT }}
+          trusted-signing-account-name: ${{ secrets.AZURE_CODE_SIGNING_NAME }}
+          certificate-profile-name: ${{ secrets.AZURE_CERT_PROFILE_NAME }}
+          files-folder: ${{ github.workspace }}
+          files-folder-filter: exe
+          file-digest: SHA256
+          timestamp-rfc3161: http://timestamp.acs.microsoft.com
+          timestamp-digest: SHA256
+      - name: Upload artifacts
+        uses: actions/upload-artifact@v4
+        if: ${{ ! startsWith(github.ref, 'refs/tags/') }}
+        with:
+          name: iMolpro-windows
+          path: |
+            iMolpro*.exe
+      - name: Release
+        uses: softprops/action-gh-release@v2
+        if: startsWith(github.ref, 'refs/tags/')
+        with:
+          files: |
+            iMolpro*.exe
+          make_latest: false
+          prerelease: true
+
+      - name: Delete old latest releases
+        uses: dev-drprasad/delete-older-releases@v0.3.2
+        with:
+          keep_latest: 1
+          delete_tag_pattern: 'latest*'
+          delete_tags: true
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

imolpro-0.2026.3/.github/workflows/publish-pypi.yml

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+name: Publish to PyPI
+
+on:
+  release:
+    types: [ published ]
+  workflow_dispatch:
+
+jobs:
+  check-version-tag:
+    runs-on: ubuntu-latest
+    outputs:
+      is_version: ${{ steps.check.outputs.is_version }}
+    steps:
+      - name: Check tag looks like a version
+        id: check
+        run: |
+          tag="${{ github.event.release.tag_name }}"
+          if [ -z "$tag" ]; then
+            # workflow_dispatch has no release tag_name; allow it through
+            echo "is_version=true" >> "$GITHUB_OUTPUT"
+          elif [[ "$tag" =~ ^v?[0-9]+(\.[0-9]+)+$ ]]; then
+            echo "is_version=true" >> "$GITHUB_OUTPUT"
+          else
+            echo "Tag '$tag' doesn't look like a version tag, skipping publish."
+            echo "is_version=false" >> "$GITHUB_OUTPUT"
+          fi
+
+  build:
+    needs: check-version-tag
+    if: needs.check-version-tag.outputs.is_version == 'true'
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0   # needed so setuptools_scm can see tags
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+
+      - name: Install build tool
+        run: python -m pip install --upgrade build
+
+      - name: Build sdist and wheel
+        run: python -m build
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+
+  publish-pypi:
+    needs: build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/imolpro
+    permissions:
+      id-token: write   # required for OIDC trusted publishing
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+      - uses: pypa/gh-action-pypi-publish@release/v1

imolpro-0.2026.3/.github/workflows/tag-latest.yml

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+name: Tag latest
+
+on:
+  push:
+    branches:
+      - 'master'
+
+jobs:
+  tag:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: write
+
+    steps:
+      - name: Checkout branch "master"
+        uses: actions/checkout@v4
+        with:
+          ref: 'master'
+          token: ${{ secrets.PAT }}
+      - name: tag
+        id: tag
+        run: |
+          sha_short=$(git rev-parse --short HEAD)
+          date=$(date +'%Y_%m_%d')
+          tag=latest_${date}_${sha_short}
+          echo "tag=${tag}" >> $GITHUB_OUTPUT
+          git tag ${tag}
+          git push --tags
+
+    outputs:
+      tag_name: ${{ steps.tag.outputs.tag }}
+
+  clean:
+    name: Clean obsolete latest
+    runs-on: ubuntu-latest
+    permissions: write-all
+    steps:
+      - uses: actions/checkout@v3
+      - name: Delete old latest releases
+        uses: dev-drprasad/delete-older-releases@v0.3.2
+        with:
+          keep_latest: 1
+          delete_tag_pattern: 'latest*'
+          delete_tags: true
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

imolpro-0.2026.3/.gitignore

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+dist/
+*.spec
+*.spec-e
+build/
+molpro-*sh.gz
+.idea/
+__pycache__/
+.DS_Store
+.ipynb_checkpoints
+.ninja.*
+*.molpro
+test.html
+test.inp
+_pyinstaller_entry.py
+*.egg-info/
+playground
+Package-license.pdf
+Package-license.rtf

imolpro-0.2026.3/Dockerfile

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+FROM continuumio/miniconda3:latest
+RUN apt update
+COPY requirements.txt /root
+RUN conda install -y -c conda-forge --file=/root/requirements.txt pytest-qt 
+RUN apt-get update && apt-get install libgl1-mesa-glx  -y ruby binutils librpmbuild9 rpm
+RUN gem install fpm

imolpro-0.2026.3/ENV

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+molpro_version=2026.1.0

imolpro-0.2026.3/INSTALL

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+To run directly from the Python source,
+
+conda install -c conda-forge -y --file=requirements.txt
+python iMolpro.py
+
+To build a free-standing binary suitable for distribution and subsequent use with no Conda environment,
+sh ./build.sh
+with the resulting package going to the dist/ directory.