adding mp2 ccsd prop modules. created build_scalapack.sh script

This commit is contained in:
edoapra 2017-11-22 13:20:14 -08:00
parent 8e37317aa2
commit e78af986b7
2 changed files with 12 additions and 2 deletions

View file

@ -9,7 +9,7 @@ compiler:
env: == default ==
NWCHEM_TOP=$TRAVIS_BUILD_DIR/../nwchem-6.8
NWCHEM_TARGET=LINUX64
NWCHEM_MODULES="nwdft driver stepper"
NWCHEM_MODULES="nwdft driver stepper property hessian vib mp2_grad ccsd"
USE_MPI=y
USE_64TO32=y
BLASOPT="-L$TRAVIS_BUILD_DIR/lib -lopenblas -lpthread -lrt"
@ -28,7 +28,7 @@ before_script:
- ls -lrt $NWCHEM_TOP
- cd $NWCHEM_TOP/src && make nwchem_config && make 64_to_32 >& 6log &
- ./travis/build_openblas.sh
- cd $TRAVIS_BUILD_DIR ;git clone https://github.com/scibuilder/scalapack.git && mkdir -p scalapack/build && cd scalapack/build && cmake ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=ON -DBLAS_blas_LIBRARY="-L$TRAVIS_BUILD_DIR/lib -lopenblas" -DLAPACK_lapack_LIBRARY="-L$TRAVIS_BUILD_DIR/lib -lopenblas" -DCMAKE_INSTALL_PREFIX=$TRAVIS_BUILD_DIR && make V=0 -j3 >& scalap.log && make install && tail -20 scalap.log &&ls -lrt $TRAVIS_BUILD_DIR/lib
- ./travis/build_scalapack.sh
- sleep 1
script:
- cd $NWCHEM_TOP/src && make FDEBUG="-O0 -g" FOPTIMIZE="-O2 -g" -j3 >& make.log

10
travis/build_scalapack.sh Executable file
View file

@ -0,0 +1,10 @@
#!/bin/bash
cd $TRAVIS_BUILD_DIR
git clone https://github.com/scibuilder/scalapack.git
mkdir -p scalapack/build
cd scalapack/build
cmake ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=ON -DBLAS_blas_LIBRARY="-L$TRAVIS_BUILD_DIR/lib -lopenblas" -DLAPACK_lapack_LIBRARY="-L$TRAVIS_BUILD_DIR/lib -lopenblas" -DCMAKE_INSTALL_PREFIX=$TRAVIS_BUILD_DIR
make V=0 -j3 >& scalap.log
make install
tail -20 scalap.log
ls -lrt $TRAVIS_BUILD_DIR/lib