mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
f34b92d110
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 6 to 7. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](https://github.com/actions/setup-python/compare/v6...v7) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '7' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com>
524 lines
16 KiB
YAML
524 lines
16 KiB
YAML
name: NWChem_CI
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on:
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push:
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paths-ignore:
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- .gitlab-ci.yml
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pull_request:
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release:
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schedule:
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- cron: '0 0 * * SUN'
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repository_dispatch:
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types: [backend_automation]
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workflow_dispatch:
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jobs:
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build:
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if: |
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github.event_name == 'schedule' ||
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(!contains(github.event.head_commit.message, 'ci skip'))
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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blas: [build_openblas]
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blas_size: [8]
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os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm]
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experimental: [false]
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mpi_impl:
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- openmpi
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- mpich
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armci_network:
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- MPI-TS
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xcode_version:
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- 13.2.1
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nwchem_modules:
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- "tinyqmpw python"
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- "qmandpw qmd"
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- "tce"
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fc:
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- gfortran
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exclude:
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- os: macos-latest
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mpi_impl: mpich
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include:
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- os: ubuntu-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "nwdft driver solvation"
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fc: gfortran
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cc: gcc
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blas: "libopenblas64-openmp-dev"
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blas_size: 8
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "xtb qmd driver solvation"
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fc: gfortran-9
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blas: "build_openblas"
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build_plumed: 1
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use_openmp: 2
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use_tblite: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "xtb driver solvation"
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fc: gfortran-11
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cc: gcc-11
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blas: "build_openblas"
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blas_size: 4
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use_openmp: 2
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use_tblite: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "xtb driver solvation"
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fc: gfortran-9
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blas: "build_openblas"
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use_openmp: 2
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use_tblite: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: intel
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armci_network: MPI-TS
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nwchem_modules: "xtb driver solvation"
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fc: ifx
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blas: "build_openblas"
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blas_size: 4
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use_openmp: 2
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use_tblite: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: intel
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armci_network: MPI-TS
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nwchem_modules: "xtb driver solvation"
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fc: ifx
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use_openmp: 2
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use_tblite: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "xtb driver solvation"
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fc: nvfortran
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use_openmp: 2
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use_tblite: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: ARMCI
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nwchem_modules: "all"
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fc: gfortran
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blas: "build_openblas"
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- os: ubuntu-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: GA_DEBIAN
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nwchem_modules: "all python"
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blas: "libopenblas-pthread-dev"
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fc: gfortran
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blas_size: 4
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "all"
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fc: gfortran
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blas: "internal"
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blas_size: 4
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use_peigs: 1
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- os: ubuntu-latest
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "all"
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fc: gfortran
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blas: "internal"
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blas_size: 4
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use_peigs: 1
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- os: ubuntu-22.04
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experimental: false
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mpi_impl: mpich
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armci_network: MPI-PR
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nwchem_modules: "tinyqmpw python"
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fc: gfortran-11
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cc: gcc-11
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- os: ubuntu-latest
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experimental: false
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "tce"
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fc: gfortran-11
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cc: gcc-11
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "nwdft solvation driver"
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fc: gfortran
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cc: gcc
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use_libxc: -1
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blas: "internal"
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use_peigs: 1
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blas_size: 8
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- os: ubuntu-latest
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "qmandpw qmd"
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fc: gfortran-11
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cc: gcc-11
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use_libxc: -1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw python"
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fc: amdflang
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cc: amdclang
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "tce"
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fc: amdflang
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cc: amdclang
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- os: ubuntu-latest
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experimental: true
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mpi_impl: intel
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armci_network: MPI-PR
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nwchem_modules: "tinyqmpw python"
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fc: ifx
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use_openmp: 2
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: build_mpich
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw python"
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fc: nvfortran
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cc: gcc
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- os: ubuntu-latest
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experimental: true
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mpi_impl: intel
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armci_network: SOCKETS
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nwchem_modules: "tce"
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fc: ifx
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use_openmp: 2
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- os: ubuntu-latest
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experimental: true
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mpi_impl: intel
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armci_network: MPI-PR
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nwchem_modules: "tinyqmpw python"
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fc: ifx
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: intel
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armci_network: MPI-PR
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nwchem_modules: "tinyqmpw python"
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fc: ifx
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use_openmp: 2
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: intel
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armci_network: SOCKETS
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nwchem_modules: "tce"
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fc: ifx
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use_openmp: 2
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: gfortran
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cc: gcc
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use_libxc: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: intel
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: ifx
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cc: icx
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use_libxc: 1
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- os: macos-latest
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "all"
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fc: flang
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blas: "build_openblas"
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blas_size: 8
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- os: macos-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: gfortran-13
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cc: gcc
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use_libxc: 1
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xcode_version: 15.3
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- os: macos-15
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw python"
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fc: gfortran-14
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use_libxc: 1
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xcode_version: 15.2
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-PT
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nwchem_modules: "nwdft solvation driver"
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fc: gfortran-10
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cc: gcc-10
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use_simint: 1
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- os: ubuntu-latest
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experimental: true
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mpi_impl: build_mpich
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armci_network: MPI-TS
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nwchem_modules: "nwdft solvation driver"
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fc: nvfortran
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cc: gcc
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use_simint: 1
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- os: ubuntu-latest
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experimental: true
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mpi_impl: intel
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armci_network: MPI-TS
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nwchem_modules: "nwdft solvation driver"
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fc: ifx
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cc: icx
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use_simint: 1
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-PR
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nwchem_modules: "tinyqmpw python"
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fc: gfortran-10
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cc: gcc-10
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use_libxc: 1
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- os: macos-15
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-PR
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nwchem_modules: "qmandpw qmd"
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fc: gfortran-13
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xcode_version: 15.0.1
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- os: macos-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-PR
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nwchem_modules: "tce"
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fc: gfortran-12
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cc: gcc-12
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xcode_version: 15.4
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- os: macos-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw python"
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fc: gfortran-14
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cc: gcc-14
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xcode_version: 15.4
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- os: macos-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: gfortran-14
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blas: "accelerate"
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blas_size: 4
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "qmandpw qmd"
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fc: gfortran-10
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cc: gcc-10
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use_openmp: 2
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blas: "build_openblas"
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- os: ubuntu-latest
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experimental: true
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mpi_impl: intel
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armci_network: MPI-TS
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nwchem_modules: "qmandpw qmd"
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fc: ifx
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use_openmp: 2
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "qmandpw qmd"
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fc: nvfortran
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cc: gcc
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use_openmp: 2
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- os: ubuntu-22.04
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
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fc: nvfortran
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cc: gcc
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- os: ubuntu-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
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fc: gfortran
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cc: gcc
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- os: ubuntu-latest
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experimental: true
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mpi_impl: intel
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armci_network: MPI-TS
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nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
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fc: ifx
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- os: ubuntu-latest
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experimental: true
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mpi_impl: build_mpich
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: flang-20
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- os: ubuntu-latest
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: flang-new-19
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- os: ubuntu-latest
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experimental: true
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mpi_impl: mpich
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armci_network: MPI-TS
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nwchem_modules: "tinyqmpw"
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fc: flang-new-18
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- os: ubuntu-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "nwdft driver solvation"
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fc: gfortran
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cc: gcc
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blas: "libopenblas64-pthread-dev"
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blas_size: 8
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- os: macos-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "nwdft driver solvation"
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fc: gfortran
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cc: gcc
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blas: "brew_openblas"
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blas_size: 4
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- os: macos-latest
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experimental: true
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mpi_impl: openmpi
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armci_network: MPI-TS
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nwchem_modules: "all"
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fc: gfortran-15
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cc: gcc-15
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blas: "build_openblas"
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blas_size: 8
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fail-fast: false
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env:
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MPI_IMPL: ${{ matrix.mpi_impl }}
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ARMCI_NETWORK: ${{ matrix.armci_network }}
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NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
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USE_PEIGS: ${{ matrix.use_peigs }}
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USE_SIMINT: ${{ matrix.use_simint }}
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USE_LIBXC: ${{ matrix.use_libxc }}
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USE_TBLITE: ${{ matrix.use_tblite }}
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BUILD_PLUMED: ${{ matrix.build_plumed }}
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FC: ${{ matrix.fc }}
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CC: ${{ matrix.cc }}
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COMEX_MAX_NB_OUTSTANDING: 4
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SIMINT_MAXAM: 4
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BLAS_ENV: ${{ matrix.blas }}
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BLAS_SIZE: ${{ matrix.blas_size }}
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USE_OPENMP: ${{ matrix.use_openmp }}
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XCODE_VERSION: ${{ matrix.xcode_version }}
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continue-on-error: ${{ matrix.experimental }}
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steps:
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- name: pkg cleanup
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run: |
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df -h
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if [[ $(uname -s) == "Linux" ]]; then
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ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
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dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
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sudo apt-get purge -y firefox || true
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sudo apt-get purge -y microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox || true
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sudo apt-get purge -y azure-cli || tru
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sudo apt-get purge -y google-cloud-cli|| true
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sudo apt-get purge -y temurin-*jdk openjdk-*
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sudo apt-get purge -y llvm-*-dev
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sudo apt-get -y clean
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sudo apt-get autoremove -y
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dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
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df -h
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fi
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shell: bash
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- name: Checkout code
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uses: actions/checkout@v7
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with:
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show-progress:
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fetch-depth: 200
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- name: Install Python
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uses: actions/setup-python@v7
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with:
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python-version: "3.12"
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- name: Get Instruction
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id: get-simd
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run: |
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./travis/cpuinfo.sh
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echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV
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echo "microarch=$(cat /tmp/microarch_$(id -u).txt)" >> $GITHUB_ENV
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if [[ ! -z $USE_OPENMP ]]; then
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echo "openmp=-openmp$USE_OPENMP" >> $GITHUB_ENV
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fi
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shell: bash
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- name: Setup cache
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id: setup-cache
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uses: actions/cache@v6
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with:
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path: |
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~/cache
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key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.openmp }}${{ env.simd }}${{ env.microarch}}-nwchemcache-v003
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- name: build environment
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run: |
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pwd
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ls -lart
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./travis/build_env.sh
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- name: fetch cache
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if: steps.setup-cache.outputs.cache-hit == 'true'
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run: |
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./travis/cache_fetch.sh
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- name: get external files
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if: steps.setup-cache.outputs.cache-hit != 'true'
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run: |
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mkdir -p ~/cache
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NWCHEM_TOP=$(pwd) ./contrib/getfiles.nwchem ~/cache
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- name: compile
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id: compile
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run: |
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cc -v
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./travis/config_nwchem.sh
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./travis/compile_nwchem.sh
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- name: Check compilation result
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if: ${{ failure() }}
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run: |
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./travis/compile_check.sh
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- name: store cache
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if: ${{ (steps.setup-cache.outputs.cache-hit != 'true') }}
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run: |
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./travis/cache_store.sh
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|
- name: qa_test
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id: qa_test
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if: steps.compile.conclusion == 'success'
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run: |
|
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if [[ $FC != 'nvfortran' && ${{ env.microarch}} != 'Zen4' ]]; then
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|
./travis/run_qas.sh
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|
fi
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|
- name: Check if QA testing has failed
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|
if: ${{ failure() && steps.qa_test.outcome == 'failure' }}
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|
run: |
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|
./travis/check_qas.sh
|