Remove our own conda and add Conda Python to CI tests (#143)

* conda python on ci

* some min versions

* pin ltl, use bash

.github/workflows/ci.yaml

@@ -100,6 +100,61 @@ jobs:
           coveralls --service=github --merge=coverage.json
         env:
           GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+
+  #
+  # Test Conda Python
+  #
+  test_conda:
+    name: Conda Python ${{ matrix.version }} - ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - {version: '3.9', os: ubuntu-latest, documentation: False}
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - uses: actions/checkout@v2
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          activate-environment: adcc-dev
+          environment-file: conda/environment_dev_linux.yml
+          python-version: ${{ matrix.version }}
+          auto-activate-base: false
+      - name: Dump siteconfig with coverage flags for C++
+        run: |
+          mkdir $HOME/.adcc/
+          echo 'coverage = True' > $HOME/.adcc/siteconfig.py
+      - name: Build and test adcc
+        run: |
+          conda info
+          conda list
+          pip install pyscf
+          # python -c "import psi4"
+          python setup.py test -a '--cov=adcc'
+          python setup.py cpptest -v
+      #
+      - name: Upload coverage to codecov
+        run: |
+          pip install codecov
+          codecov -X gcov
+          lcov --directory . --capture --output-file coverage.info
+          lcov --remove coverage.info '/opt/*' '/Applications/*' '/Library/*' '/usr/*' "${HOME}"'/.cache/*' "${HOME}"'/.local/*' "${PWD}"'/build/*' "${PWD}"'/libadcc/tests/*' --output-file coverage.info
+          lcov --list coverage.info
+          codecov -X gcov -f coverage.info
+      #
+      - name: Upload coverage to coveralls
+        # Note: Needs to be after the above step, because it parses the coverage.info
+        run: |
+          pip install coveralls
+          sudo gem install coveralls-lcov
+          coveralls-lcov -v -n coverage.info > coverage.json
+          coveralls --service=github --merge=coverage.json
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+
   #
   # Test source code formatting
   #

.github/workflows/publish.yaml

@@ -28,54 +28,4 @@ jobs:
         uses: pypa/gh-action-pypi-publish@master
         with:
           user: __token__
-          password: ${{ secrets.pypi_password }}
-
-  publish_conda:
-    name: Publish 📦 to Conda
-    needs: publish_pypi
-    runs-on: ${{ matrix.os }}
-    strategy:
-      matrix:
-        os: [macos-latest, ubuntu-latest]
-
-    steps:
-    - uses: actions/checkout@v2
-
-    - name: Install deps on macos
-      if: contains( matrix.os, 'macos')
-      run: brew install coreutils || true
-
-    - name: Install macOS SDK
-      if: contains( matrix.os, 'macos')
-      working-directory: /Users/runner
-      run: |
-        curl -fsSL https://github.com/phracker/MacOSX-SDKs/releases/download/10.15/MacOSX10.9.sdk.tar.xz > ~/MacOSX10.9.sdk.tar.xz
-        tar -xzf ~/MacOSX10.9.sdk.tar.xz
-        rm ~/MacOSX10.9.sdk.tar.xz
-
-    - name: Download and verify miniconda
-      run: |
-        if [[ "${{ matrix.os }}" =~ ^macos ]]; then
-            md5sum () { command md5 -r "$@"; }
-            MINICONDA=Miniconda3-latest-MacOSX-x86_64.sh
-        else
-            MINICONDA=Miniconda3-latest-Linux-x86_64.sh
-        fi
-        MINICONDA_MD5=$(curl -s https://repo.anaconda.com/miniconda/ | grep -A3 $MINICONDA | sed -n '4p' | sed -n 's/ *<td>\(.*\)<\/td> */\1/p')
-        curl -fsSL https://repo.anaconda.com/miniconda/$MINICONDA > miniconda.sh
-        if [[ $MINICONDA_MD5 != $(md5sum miniconda.sh | cut -d ' ' -f 1) ]]; then
-        	echo "Miniconda MD5 mismatch"
-        	exit 1
-        fi
-
-    - name: Install miniconda
-      run: |
-        bash miniconda.sh -b -p "$HOME/miniconda"
-        rm miniconda.sh
-
-    - name: Build and Deploy
-      env:
-        ANACONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
-      run: |
-        source $HOME/miniconda/bin/activate
-        bash scripts/upload_to_anaconda.sh
+          password: ${{ secrets.pypi_password }}

conda/environment_dev_linux.yml

@@ -0,0 +1,23 @@
+name: adcc-dev
+channels:
+  - conda-forge
+dependencies:
+  # Build
+  - python
+  - gcc_linux-64 =9.4
+  - gxx_linux-64 =9.4
+  - libtensorlight =3.0.1=hc894906_1
+  - pybind11 >=2.6
+  # Run
+  - numpy >=1.14
+  - scipy >=1.2
+  - tqdm >=4.30
+  - h5py >=2.9
+  - opt_einsum >=3.0
+  # Tests
+  - pandas >=0.25.0
+  - cppe >=0.3.1
+  - pytest
+  - pytest-cov
+  - pyyaml
+  - lcov