NWChem/.travis.yml

language: c
sudo: required
osx_image: xcode10.3
dist: bionic
arch:
  - amd64
  - arm64
os: 
  - osx
  - linux
env: 
  - NWCHEM_MODULES=qmandpw  ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"
  - NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"
  - NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="mpich"
  - NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR MPI_IMPL="openmpi"
  - NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich"
  - NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich" USE_SIMINT=1 SIMINT_MAXAM=3
  - NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-MT MPI_IMPL="mpich" USE_OPENMP=1
  - NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI3   MPI_IMPL="mpich"
  - NWCHEM_MODULES=tce     ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"
  - NWCHEM_MODULES=tce     ARMCI_NETWORK=MPI3   MPI_IMPL="mpich"
compiler:
  - gcc
matrix:
  exclude:
    - os: osx
      arch: arm64
    - os: osx
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="mpich"
    - os: linux
      arch: arm64
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="mpich"
    - os: linux
      arch: arm64
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI3   MPI_IMPL="mpich"
    - os: linux
      arch: arm64
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-MT MPI_IMPL="mpich"
    - os: linux
      arch: arm64
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich" USE_SIMINT=1 SIMINT_MAXAM=3
    - os: linux
      arch: arm64
      env: NWCHEM_MODULES=tce     ARMCI_NETWORK=MPI3   MPI_IMPL="mpich"
  allow_failures:
    - os: osx
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"
    - os: osx
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR MPI_IMPL="openmpi"
    - os: osx
      env: NWCHEM_MODULES=tce     ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"
    - os: osx
      env: NWCHEM_MODULES=qmandpw  ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"
    - os: osx
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI3   MPI_IMPL="mpich"
    - os: osx
      env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich" USE_SIMINT=1 SIMINT_MAXAM=3
    - os: linux
      arch: arm64
git:
  depth: 32
before_script:
        - printenv TRAVIS_BUILD_DIR
        - ./travis/build_env.sh
        - gfortran -v
        - mpif90 -show
        - ./travis/config_nwchem.sh
        - sleep 1
script:
        - ./travis/compile_nwchem.sh
        - grep HAVE_SCA $TRAVIS_BUILD_DIR/src/tools/build/config.h || true
        - ./travis/run_qas.sh


after_failure:
        - tail -20 $TRAVIS_BUILD_DIR/src/tools/build/config.log
        - tail -10 $TRAVIS_BUILD_DIR/src/tools/build/comex/config.log
        - grep -A 2 -B 2 -i error $TRAVIS_BUILD_DIR/src/make.log 
        - head -200 $TRAVIS_BUILD_DIR/src/make.log
        - tail -200 $TRAVIS_BUILD_DIR/src/make.log
        - tail -200 $TRAVIS_BUILD_DIR/src/6log
        - grep -i tce_energy $TRAVIS_BUILD_DIR/src/6log
        - grep d= $TRAVIS_BUILD_DIR/QA/testoutputs/dft_he2+.out
        - grep @ $TRAVIS_BUILD_DIR/QA/testoutputs/h2o_opt.out
        - tail -30 $TRAVIS_BUILD_DIR/QA/testoutputs/dft_he2+.out
        - tail -490 $TRAVIS_BUILD_DIR/QA/testoutputs/h2o2-response.out
        - tail -30 $TRAVIS_BUILD_DIR/QA/testoutputs/prop_mep_gcube.out
        - diff $TRAVIS_BUILD_DIR/QA/testoutputs/prop_ch3f.o*nw*
        - diff $TRAVIS_BUILD_DIR/QA/testoutputs/h2o2-response.o*nw*
        - diff $TRAVIS_BUILD_DIR/QA/testoutputs/tce_n2.o*nw*
lint 2017-11-21 14:58:34 -08:00			`language: c`
simple 2017-12-02 00:02:43 -08:00			`sudo: required`
trying osx_image: xcode10.3 2019-09-23 17:22:14 -07:00			`osx_image: xcode10.3`
switch to ubuntu bionic 2019-09-18 23:42:09 -07:00			`dist: bionic`
added arm64 2019-10-10 19:12:40 -07:00			`arch:`
			`- amd64`
			`- arm64`
trying different way for combinations 2017-12-01 23:52:27 -08:00			`os:`
simple 2017-12-02 00:02:43 -08:00			`- osx`
			`- linux`
			`env:`
moved several qmandpw to tinyqmpw to speedup mac 2017-12-12 00:43:34 -08:00			`- NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"`
			`- NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"`
			`- NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="mpich"`
			`- NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR MPI_IMPL="openmpi"`
added pyqa3 test 2019-09-23 21:04:23 -07:00			`- NWCHEM_MODULES="tinyqmpw python" ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich"`
added Simint task 2019-09-18 17:30:54 -07:00			`- NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich" USE_SIMINT=1 SIMINT_MAXAM=3`
added USE_OPENMP task 2019-10-02 16:41:05 -07:00			`- NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-MT MPI_IMPL="mpich" USE_OPENMP=1`
moved several qmandpw to tinyqmpw to speedup mac 2017-12-12 00:43:34 -08:00			`- NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI3 MPI_IMPL="mpich"`
try matrix not working 2017-12-07 17:40:19 -08:00			`- NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"`
added MPI3 tce 2018-12-12 13:46:06 -08:00			`- NWCHEM_MODULES=tce ARMCI_NETWORK=MPI3 MPI_IMPL="mpich"`
split apt commands 2017-11-21 16:20:08 -08:00			`compiler:`
			`- gcc`
try matrix exclude 2017-12-07 17:34:10 -08:00			`matrix:`
			`exclude:`
exclude mac arm64 2019-10-10 22:02:03 -07:00			`- os: osx`
			`arch: arm64`
try matrix not working 2017-12-07 17:40:19 -08:00			`- os: osx`
moved several qmandpw to tinyqmpw to speedup mac 2017-12-12 00:43:34 -08:00			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="mpich"`
restrict number of arm64 tasks 2019-10-11 13:21:31 -07:00			`- os: linux`
			`arch: arm64`
			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="mpich"`
			`- os: linux`
			`arch: arm64`
			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI3 MPI_IMPL="mpich"`
			`- os: linux`
			`arch: arm64`
			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-MT MPI_IMPL="mpich"`
fewer arm64 builds 2019-10-12 17:34:48 -07:00			`- os: linux`
			`arch: arm64`
			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich" USE_SIMINT=1 SIMINT_MAXAM=3`
			`- os: linux`
			`arch: arm64`
			`env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI3 MPI_IMPL="mpich"`
tired of mac tce failures 2017-12-08 14:36:35 -08:00			`allow_failures:`
osx: more failures allowed for now 2017-12-12 11:37:51 -08:00			`- os: osx`
typos 2017-12-12 11:49:22 -08:00			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"`
osx: more failures allowed for now 2017-12-12 11:37:51 -08:00			`- os: osx`
typos 2017-12-12 11:49:22 -08:00			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PR MPI_IMPL="openmpi"`
tired of mac tce failures 2017-12-08 14:36:35 -08:00			`- os: osx`
			`env: NWCHEM_MODULES=tce ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"`
moved several qmandpw to tinyqmpw to speedup mac 2017-12-12 00:43:34 -08:00			`- os: osx`
			`env: NWCHEM_MODULES=qmandpw ARMCI_NETWORK=MPI-TS MPI_IMPL="openmpi"`
xcode9.1 and allow osx mpi3 to fail 2017-12-13 10:17:27 -08:00			`- os: osx`
			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI3 MPI_IMPL="mpich"`
added simint test for osx 2019-09-19 15:34:17 -07:00			`- os: osx`
			`env: NWCHEM_MODULES=tinyqmpw ARMCI_NETWORK=MPI-PT MPI_IMPL="mpich" USE_SIMINT=1 SIMINT_MAXAM=3`
added arm64 2019-10-10 19:03:23 -07:00			`- os: linux`
			`arch: arm64`
depth=3 for cloning nwchem 2017-11-28 22:59:06 -08:00			`git:`
better increase git-clone depth to 32 2019-09-25 16:29:00 -07:00			`depth: 32`
first attempt at travis ci. Inspired from https://github.com/jeffhammond/nwchem/blob/master and https://github.com/GlobalArrays/ga 2017-11-21 14:49:57 -08:00			`before_script:`
trying to understand the value of TRAVIS_BUILD_DIR 2017-11-28 18:40:19 -08:00			`- printenv TRAVIS_BUILD_DIR`
new merge bits from travisci_test 2017-12-07 11:28:39 -08:00			`- ./travis/build_env.sh`
			`- gfortran -v`
			`- mpif90 -show`
			`- ./travis/config_nwchem.sh`
split apt commands 2017-11-21 16:11:29 -08:00			`- sleep 1`
make64to32 2017-11-21 15:27:16 -08:00			`script:`
added sourcing of common env. variables and separate scripts for each nwchem step 2017-11-29 11:32:07 -08:00			`- ./travis/compile_nwchem.sh`
osx: back to brew openblas 2017-12-13 17:19:29 -08:00			`- grep HAVE_SCA $TRAVIS_BUILD_DIR/src/tools/build/config.h \|\| true`
added sourcing of common env. variables and separate scripts for each nwchem step 2017-11-29 11:32:07 -08:00			`- ./travis/run_qas.sh`
new branch to play with travis ci tests 2017-11-28 19:53:31 -08:00

src fix 2017-11-21 15:32:09 -08:00			`after_failure:`
trying to uninstall oclint 2017-11-29 15:45:39 -08:00			`- tail -20 $TRAVIS_BUILD_DIR/src/tools/build/config.log`
			`- tail -10 $TRAVIS_BUILD_DIR/src/tools/build/comex/config.log`
			`- grep -A 2 -B 2 -i error $TRAVIS_BUILD_DIR/src/make.log`
			`- head -200 $TRAVIS_BUILD_DIR/src/make.log`
			`- tail -200 $TRAVIS_BUILD_DIR/src/make.log`
more bits in after_failure 2017-12-02 12:32:09 -08:00			`- tail -200 $TRAVIS_BUILD_DIR/src/6log`
			`- grep -i tce_energy $TRAVIS_BUILD_DIR/src/6log`
trying to uninstall oclint 2017-11-29 15:45:39 -08:00			`- grep d= $TRAVIS_BUILD_DIR/QA/testoutputs/dft_he2+.out`
			`- grep @ $TRAVIS_BUILD_DIR/QA/testoutputs/h2o_opt.out`
more output on failures [ci skip] 2017-12-12 13:13:04 -08:00			`- tail -30 $TRAVIS_BUILD_DIR/QA/testoutputs/dft_he2+.out`
more output on h2o2-response QA 2018-12-10 18:32:26 -08:00			`- tail -490 $TRAVIS_BUILD_DIR/QA/testoutputs/h2o2-response.out`
more output on failures [ci skip] 2017-12-12 13:13:04 -08:00			`- tail -30 $TRAVIS_BUILD_DIR/QA/testoutputs/prop_mep_gcube.out`
			`- diff $TRAVIS_BUILD_DIR/QA/testoutputs/prop_ch3f.onw`
added output on h2o2-response QA 2018-12-10 17:22:55 -08:00			`- diff $TRAVIS_BUILD_DIR/QA/testoutputs/h2o2-response.onw`
added simint test for osx 2019-09-19 15:34:17 -07:00			`- diff $TRAVIS_BUILD_DIR/QA/testoutputs/tce_n2.onw`
modules=all 2017-11-21 22:59:23 -08:00