v0.2.2

.github/workflows/jqmc-deploy-gh-pages.yml

@@ -1,4 +1,4 @@
-name: publish jqmc gh-pages
+name: Publish jqmc gh-pages workflow
 
 on:
   push:
@@ -9,6 +9,10 @@ permissions:
 
 jobs:
   docs:
+    name: publish jqmc gh-pages
+
+    if: github.repository == 'jqmc-project/jQMC'
+
     runs-on: ubuntu-latest
     defaults:
       run:

.github/workflows/jqmc-deploy-test.yml

@@ -1,10 +1,11 @@
-name: Publish jQMC distributions to test-PyPI
+name: publish jQMC to test-PyPI workflow
 on:
   push:
     branches: [ "rc" ]
 
 jobs:
   deploy-test-pypi:
+    name: publish jqmc to test-pypi
     if: github.repository == 'jqmc-project/jQMC'
 
     runs-on: ubuntu-latest

.github/workflows/jqmc-deploy.yml

@@ -1,4 +1,4 @@
-name: Publish jQMC distributions to PyPI
+name: Publish jQMC to PyPI workflow
 
 # Trigger only when tags that start with "v" are pushed (e.g., v0.1.0)
 on:
@@ -9,6 +9,7 @@ on:
 jobs:
   # validate tag
   validate_tag:
+    name: validate jqmc tag
     # Run only if this repository is rc
     if: startsWith(github.ref, 'refs/tags/v') && github.repository == 'jqmc-project/jQMC'
     runs-on: ubuntu-latest
@@ -81,6 +82,7 @@ jobs:
 
   # deploy
   deploy-pypi:
+    name: publish jqmc to pypi
     # Run only if this repository is rc
     needs: validate_tag
     if: startsWith(github.ref, 'refs/tags/v') && github.repository == 'jqmc-project/jQMC'

.github/workflows/jqmc-lint-ruff.yml

@@ -7,7 +7,7 @@
 # To enforce additional ruff rules, fix the violations listed in
 # `lint.extend-ignore` in pyproject.toml and remove them from that list.
 
-name: jqmc lint (ruff + pre-commit)
+name: jqmc lint (ruff + pre-commit) workflow
 
 on:
   push:
@@ -17,6 +17,7 @@ on:
 
 jobs:
   lint:
+    name: jqmc lint (ruff + pre-commit)
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v3

.github/workflows/jqmc-run-full-pytest-ubuntu.yml

@@ -0,0 +1,136 @@
+# A full manual test of jqmc on a self-hosted runner.
+
+name: jqmc full test workflow (ubuntu)
+
+on:
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  run:
+    name: jqmc full test + Codecov / Python ${{ matrix.python-version }}
+
+    if: github.repository == 'jqmc-project/jQMC'
+
+    runs-on:
+      group: jqmc-nightly-runners-ubuntu
+      labels: [self-hosted, Linux, X64]
+
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10.14", "3.11.9", "3.12.3"]
+
+    timeout-minutes: 1440
+
+    steps:
+    - name: Show runner information
+      run: |
+        hostname
+        uname -a
+        cat /etc/os-release
+
+    - uses: actions/checkout@v4
+
+    - name: Select Python
+      run: |
+        PY="$HOME/.pyenv/versions/${{ matrix.python-version }}/bin"
+        echo "$PY" >> "$GITHUB_PATH"
+        "$PY/python" --version
+
+    - name: Install pytest, pytest-xdist, pytest-cov
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install pytest pytest-xdist pytest-cov
+
+    - name: Install jqmc
+      run: |
+        python -m pip install .
+
+    - name: Test jqmc FP64 (Intra-software comparisons)
+      run: |
+        pytest -n 8 -v tests/test_trexio.py --cov=jqmc --cov-branch --no-cov-on-fail
+        pytest -n 8 -v tests/test_init_electron_configurations.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_structure.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_AOs.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_MOs.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_determinant.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jastrow.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_wave_function.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_ecps.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_swct.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_mcmc_force.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_lrdmc_force.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_checkpoint_components.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_checkpoint_mcmc.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_checkpoint_gfmc.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_ao_basis_optimization.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_mixed_precision.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+
+    - name: Test jqmc FP32+FP64 (Intra-software comparisons)
+      run: |
+        pytest -n 8 -v tests/test_trexio.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_init_electron_configurations.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_structure.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_AOs.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_MOs.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_determinant.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_jastrow.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_wave_function.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_ecps.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_swct.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_mcmc_force.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_lrdmc_force.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_checkpoint_components.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_checkpoint_mcmc.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_checkpoint_gfmc.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_ao_basis_optimization.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+        pytest -n 8 -v tests/test_mixed_precision.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append --precision-mode=mixed
+
+    - name: Test jqmc FP64 (Inter-software comparisons)
+      run: |
+        pytest -n 8 -v tests/test_comparison_with_turborvb_ECP.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_comparison_with_turborvb_AE.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+
+    - name: Test jqmc FP64 (QMC kernels without MPI, FP64)
+      run: |
+        pytest -n 8 -v tests/test_jqmc_command_lines.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jqmc_mcmc.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jqmc_gfmc_tau.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jqmc_gfmc_bra.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+
+    - name: Test jqmc FP32+FP64 (QMC kernels without MPI, FP32+FP64)
+      run: |
+        pytest -n 8 -v tests/test_jqmc_command_lines.py --precision-mode=mixed --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jqmc_mcmc.py --precision-mode=mixed --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jqmc_gfmc_tau.py --precision-mode=mixed --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+        pytest -n 8 -v tests/test_jqmc_gfmc_bra.py --precision-mode=mixed --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+
+    - name: Test jqmc FP64 (QMC kernels with 2MPIs, FP64)
+      run: |
+        mpirun -np 2 pytest -v tests/test_jqmc_mcmc.py
+        mpirun -np 2 pytest -v tests/test_jqmc_gfmc_tau.py
+        mpirun -np 2 pytest -v tests/test_jqmc_gfmc_bra.py
+
+    - name: Test jqmc FP32+FP64 (QMC kernels with 2MPIs, FP32+FP64)
+      run: |
+        mpirun -np 2 pytest -v tests/test_jqmc_mcmc.py --precision-mode=mixed
+        mpirun -np 2 pytest -v tests/test_jqmc_gfmc_tau.py --precision-mode=mixed
+        mpirun -np 2 pytest -v tests/test_jqmc_gfmc_bra.py --precision-mode=mixed
+
+    - name: Test jqmc-tool (Toolset for jqmc, FP64)
+      run: |
+        pytest -n 8 -v tests/test_jqmc_tool.py --cov=jqmc --cov-branch --no-cov-on-fail --cov-append
+
+    - name: Combine Codecov xml files
+      run: |
+        python -m coverage xml -o coverage.xml
+
+    - name: Upload coverage reports to Codecov
+      if: matrix.python-version == '3.12.3'
+      uses: codecov/codecov-action@v5
+      with:
+        files: coverage.xml
+        token: ${{ secrets.CODECOV_TOKEN }}

.github/workflows/jqmc-run-long-pytest.yml

@@ -1,6 +1,6 @@
 # A long test of jqmc.
 
-name: jqmc long test
+name: jqmc long test workflow
 
 on:
   pull_request:
@@ -17,6 +17,7 @@ on:
 
 jobs:
   run:
+    name: jqmc long test / Python ${{ matrix.python-version }}
     runs-on: ubuntu-latest
     strategy:
       fail-fast: false
@@ -44,7 +45,7 @@ jobs:
 
     - name: Install jqmc
       run: |
-        python -m pip install flake8 pytest pytest-cov
+        python -m pip install pytest pytest-cov
         python -m pip install .
 
     - name: Test jqmc FP64/FP32+FP64 (Intra-software comparisons)
@@ -76,13 +77,11 @@ jobs:
         pytest -s -v tests/test_comparison_with_turborvb_ECP.py
         pytest -s -v tests/test_comparison_with_turborvb_AE.py
 
-    - name: Test jqmc FP64/FP32+FP64 (QMC kernels without MPI)
+    - name: Test jqmc FP64 (QMC kernels without MPI)
       run: |
         pytest -s -v tests/test_jqmc_command_lines.py
         pytest -s -v tests/test_jqmc_mcmc.py
-        pytest -s -v tests/test_jqmc_mcmc.py --precision-mode=mixed
         pytest -s -v tests/test_jqmc_gfmc_tau.py
-        pytest -s -v tests/test_jqmc_gfmc_bra.py --precision-mode=mixed
 
     - name: Test jqmc-tool (toolset for jqmc)
       run: |