comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

github actions: amd64 ubuntu updates and user ubuntu-24.04-arm

Browse source
This commit is contained in:
edoapra 2025-01-17 16:55:14 -08:00
parent f445113c18
commit e650ab1b97
No known key found for this signature in database
GPG key ID: 9E6A0B70826967BA
3 changed files with 76 additions and 69 deletions
Download patch file Download diff file Expand all files Collapse all files

117
.github/workflows/github_actions.yml vendored
View file

@ -21,7 +21,7 @@ jobs:
matrix:
blas: [build_openblas]
blas_size: [8]
os: [ubuntu-20.04, macos-latest]
os: [ubuntu-22.04, macos-latest, ubuntu-24.04-arm]
experimental: [false]
mpi_impl:
- openmpi
@ -43,8 +43,14 @@ jobs:
- os: macos-latest
mpi_impl: mpich
nwchem_modules: "qmandpw qmd"
- os: ubuntu-24.04-arm
mpi_impl: mpich
nwchem_modules: "tinyqmpw python"
- os: ubuntu-24.04-arm
mpi_impl: mpich
nwchem_modules: "qmandpw qmd"
include:
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
@ -53,7 +59,7 @@ jobs:
cc: gcc
blas: "libopenblas64-openmp-dev"
blas_size: 8
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
@ -63,7 +69,7 @@ jobs:
build_plumed: 1
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -74,7 +80,7 @@ jobs:
blas_size: 4
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
@ -83,7 +89,7 @@ jobs:
blas: "build_openblas"
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-TS
@ -93,7 +99,7 @@ jobs:
blas_size: 4
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-TS
@ -101,7 +107,7 @@ jobs:
fc: ifx
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -109,7 +115,7 @@ jobs:
fc: nvfortran
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: ARMCI
@ -124,7 +130,7 @@ jobs:
blas: "libopenblas-pthread-dev"
fc: gfortran
blas_size: 4
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -132,21 +138,21 @@ jobs:
fc: gfortran
blas: "internal"
blas_size: 4
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: false
mpi_impl: mpich
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: gfortran-11
cc: gcc-11
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: false
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tce"
fc: gfortran-11
cc: gcc-11
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -156,7 +162,7 @@ jobs:
use_libxc: -1
blas: "internal"
blas_size: 8
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -164,75 +170,75 @@ jobs:
fc: gfortran-11
cc: gcc-11
use_libxc: -1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tinyqmpw python"
fc: amdflang
cc: amdclang
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tce"
fc: amdflang
cc: amdclang
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
mpi_impl: build_mpich
armci_network: MPI-TS
nwchem_modules: "tinyqmpw python"
fc: nvfortran
cc: gcc
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
use_openmp: 2
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tce"
fc: flang
cc: clang
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
use_openmp: 2
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
- os: ubuntu-20.04
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
@ -240,7 +246,7 @@ jobs:
fc: gfortran
cc: gcc
use_libxc: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-TS
@ -265,7 +271,7 @@ jobs:
fc: gfortran-13
use_libxc: 1
xcode_version: 15.2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-PT
@ -273,7 +279,7 @@ jobs:
fc: gfortran-10
cc: gcc-10
use_simint: 1
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -281,7 +287,7 @@ jobs:
fc: nvfortran
cc: gcc
use_simint: 1
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-TS
@ -289,7 +295,7 @@ jobs:
fc: ifx
cc: icx
use_simint: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-PR
@ -328,7 +334,7 @@ jobs:
fc: gfortran-13
blas: "accelerate"
blas_size: 4
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -337,14 +343,14 @@ jobs:
cc: gcc-10
use_openmp: 2
blas: "build_openblas"
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-TS
nwchem_modules: "qmandpw qmd"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -359,33 +365,33 @@ jobs:
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: nvfortran
cc: gcc
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: gfortran
cc: gcc
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: flang
cc: clang
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: ifx
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tinyqmpw"
fc: flang-new-20
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
@ -397,7 +403,7 @@ jobs:
armci_network: MPI-TS
nwchem_modules: "tinyqmpw"
fc: flang-new-18
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
@ -468,17 +474,12 @@ jobs:
if [[ $(uname -s) == "Linux" ]]; then
ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
sudo apt-get purge -y azure-cli || true
sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox
sudo apt-get purge -y firefox || true
sudo apt-get purge -y microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox || true
sudo apt-get purge -y azure-cli || tru
sudo apt-get purge -y google-cloud-cli|| true
sudo apt-get purge -y temurin-*
if [[ $ubuntu_ver == "20.04" ]]; then
sudo apt-get purge -y llvm-*-dev
sudo apt-get purge -y hhvm
sudo apt-get purge -y libgl1-mesa-dri
fi
if [[ $ubuntu_ver == "22.04" ]]; then
sudo apt-get purge -y llvm-*-dev
fi
sudo apt-get -y clean
sudo apt-get autoremove -y
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n