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NWChem/.travis.yml

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language: c
stages:
- compile
- test
cache:
directories:
- .cachedir
.t1: &compile-template
script:
- ./travis/build_env.sh
- ./travis/config_nwchem.sh;
- ./travis/compile_nwchem.sh
.t11: &ompi-template
before_script:
- export MPI_IMPL="openmpi"
.t12: &mpich-template
before_script:
- export MPI_IMPL="mpich"
.t1o: &compile-template-ompi
<<: *ompi-template
<<: *compile-template
.t1m: &compile-template-mpich
<<: *mpich-template
<<: *compile-template
.t1osx: &compile-template-ompi-osx
<<: *compile-template-ompi
os: osx
arch: amd64
.t1x86: &compile-template-ompi-x86
<<: *compile-template-ompi
os: linux
arch: amd64
.t1m86: &compile-template-mpich-x86
<<: *compile-template-mpich
os: linux
arch: amd64
.t1arm: &compile-template-mpich-arm
<<: *compile-template-mpich
os: linux
arch: arm64
.t1ppc: &compile-template-mpich-ppc
<<: *compile-template-mpich
os: linux
arch: ppc64le
.t2: &qatest-template
script:
- ./travis/build_env.sh
- source ./travis/nwchem.bashrc
- ./travis/run_qas.sh
.t2o: &qatest-template-ompi
<<: *ompi-template
<<: *qatest-template
.t2m: &qatest-template-mpich
<<: *mpich-template
<<: *qatest-template
.t3osx: &qatest-template-ompi-osx
<<: *qatest-template-ompi
os: osx
arch: amd64
.t3x86: &qatest-template-ompi-x86
<<: *qatest-template-ompi
os: linux
arch: amd64
.t3m86: &qatest-template-mpich-x86
<<: *qatest-template-mpich
os: linux
arch: amd64
.t3arm: &qatest-template-mpich-arm
<<: *qatest-template-mpich
os: linux
arch: arm64
.t3ppc: &qatest-template-mpich-ppc
<<: *qatest-template-mpich
os: linux
arch: ppc64le
jobs:
include:
- stage: compile
<<: *compile-template-ompi-x86
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- stage: compile
<<: *compile-template-ompi-x86
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-PR USE_OPENMP=1
- stage: compile
<<: *compile-template-mpich-x86
env: NWCHEM_MODULES="nwdft solvation driver" ARMCI_NETWORK=MPI-PT USE_SIMINT=1 SIMINT_MAXAM=3
- stage: compile
<<: *compile-template-mpich-x86
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT USE_OPENMP=1
- stage: compile
<<: *compile-template-mpich-x86
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=SOCKETS
- stage: compile
<<: *compile-template-ompi-osx
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR USE_OPENMP=1
- stage: compile
<<: *compile-template-ompi-osx
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS
- stage: compile
<<: *compile-template-ompi-osx
env: NWCHEM_MODULES="nwdft solvation driver" ARMCI_NETWORK=MPI-PT USE_SIMINT=1 SIMINT_MAXAM=3
- stage: compile
<<: *compile-template-ompi-osx
osx_image: xcode12
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT
- stage: compile
<<: *compile-template-ompi-osx
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- stage: compile
<<: *compile-template-mpich-arm
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT
- stage: compile
<<: *compile-template-mpich-arm
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS
- stage: compile
<<: *compile-template-mpich-ppc
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT
- stage: compile
<<: *compile-template-mpich-ppc
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS
- stage: compile
<<: *compile-template-mpich-ppc
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- stage: compile
<<: *compile-template-mpich-ppc
env: NWCHEM_MODULES=qmandpw USE_INTERNALBLAS=y ARMCI_NETWORK=MPI-PR
- stage: compile
<<: *compile-template-mpich-ppc
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR USE_64TO32=y
- stage: test
<<: *qatest-template-ompi-x86
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- stage: test
<<: *qatest-template-ompi-x86
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-PR USE_OPENMP=1
- stage: test
<<: *qatest-template-mpich-x86
env: NWCHEM_MODULES="nwdft solvation driver" ARMCI_NETWORK=MPI-PT USE_SIMINT=1 SIMINT_MAXAM=3
- stage: test
<<: *qatest-template-mpich-x86
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT USE_OPENMP=1
- stage: test
<<: *qatest-template-mpich-x86
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=SOCKETS
- stage: test
<<: *qatest-template-ompi-osx
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR USE_OPENMP=1
- stage: test
<<: *qatest-template-ompi-osx
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS
- stage: test
<<: *qatest-template-ompi-osx
env: NWCHEM_MODULES="nwdft solvation driver" ARMCI_NETWORK=MPI-PT USE_SIMINT=1 SIMINT_MAXAM=3
- stage: test
<<: *qatest-template-ompi-osx
osx_image: xcode12
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT
- stage: test
<<: *qatest-template-ompi-osx
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- stage: test
<<: *qatest-template-mpich-arm
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT
- stage: test
<<: *qatest-template-mpich-arm
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS
- stage: test
<<: *qatest-template-mpich-ppc
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT
- stage: test
<<: *qatest-template-mpich-ppc
env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS
- stage: test
<<: *qatest-template-mpich-ppc
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- stage: test
<<: *qatest-template-mpich-ppc
env: NWCHEM_MODULES=qmandpw USE_INTERNALBLAS=y ARMCI_NETWORK=MPI-PR
- stage: test
<<: *qatest-template-mpich-ppc
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR USE_64TO32=y
exclude:
- os: osx
arch: arm64
allow_failures:
- os: linux
arch: arm64
- os: osx
arch: amd64
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- os: linux
arch: amd64
env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-PR
- os: osx
arch: amd64
env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT USE_SIMINT=1 SIMINT_MAXAM=3
- os: osx
osx_image: xcode11.3
arch: amd64
env: NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT
compiler:
- gcc
dist: bionic
osx_image: xcode11.3
git:
depth: 32
after_failure:
- ./travis/check_failures.sh
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