From f07790632da2ed60b809edf8e2b9075953a721d2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 Sep 2017 17:20:42 +0200 Subject: [PATCH 1/6] print --- plugins/mrcepa0/mrcepa0_general.irp.f | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/plugins/mrcepa0/mrcepa0_general.irp.f b/plugins/mrcepa0/mrcepa0_general.irp.f index f2630520..53fa74a1 100644 --- a/plugins/mrcepa0/mrcepa0_general.irp.f +++ b/plugins/mrcepa0/mrcepa0_general.irp.f @@ -38,12 +38,12 @@ subroutine run(N_st,energy) do while (delta_E > thresh_mrcc) iteration += 1 print *, '===============================================' - print *, 'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max + print *, 'Iteration', iteration, '/', n_it_mrcc_max print *, '===============================================' print *, '' E_old = sum(ci_energy_dressed(1:N_states)) do i=1,N_st - call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy") + call write_double(6,ci_energy_dressed(i),"Energy") enddo call diagonalize_ci_dressed(lambda) E_new = sum(ci_energy_dressed(1:N_states)) @@ -61,7 +61,7 @@ subroutine run(N_st,energy) exit endif enddo - call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy") + call write_double(6,ci_energy_dressed(1),"Final energy") endif energy(1:N_st) = ci_energy_dressed(1:N_st) end From d4f764b84a673c047f124ef4485dfc2d34ef2d8e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 Sep 2017 17:35:09 +0200 Subject: [PATCH 2/6] travis gcc-4.9 --- .travis.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.travis.yml b/.travis.yml index 71570786..e28131eb 100644 --- a/.travis.yml +++ b/.travis.yml @@ -11,8 +11,8 @@ sudo: false addons: apt: packages: - - gfortran - - gcc + - gfortran-4.9 + - gcc-4.9 - liblapack-dev - libblas-dev - graphviz From 400225bd7b6eee7eb706ec78ffa7df5f34872563 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 Sep 2017 17:47:09 +0200 Subject: [PATCH 3/6] travis openblas --- .travis.yml | 13 +++++++++---- config/travis.cfg | 2 +- 2 files changed, 10 insertions(+), 5 deletions(-) diff --git a/.travis.yml b/.travis.yml index e28131eb..9c8f13c5 100644 --- a/.travis.yml +++ b/.travis.yml @@ -4,17 +4,22 @@ # - sudo apt-get install gfortran liblapack-dev gcc # - sudo apt-get install graphviz +os: linux + dist: trusty sudo: false +compiler: gfortran + addons: apt: packages: - - gfortran-4.9 - - gcc-4.9 - - liblapack-dev - - libblas-dev + - gfortran + - gcc + - libopenblas-dev +# - liblapack-dev +# - libblas-dev - graphviz cache: diff --git a/config/travis.cfg b/config/travis.cfg index c444db09..9c6aeed5 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -11,7 +11,7 @@ # [COMMON] FC : gfortran -ffree-line-length-none -I . -g -LAPACK_LIB : -llapack -lblas +LAPACK_LIB : -lopenblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert From 899a764147a5a8e181027b3ec89349c6cb709c11 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 Sep 2017 18:13:20 +0200 Subject: [PATCH 4/6] Manual install of Lapack --- .travis.yml | 2 +- config/travis.cfg | 2 +- install/scripts/install_lapack.sh | 10 ++++++++++ 3 files changed, 12 insertions(+), 2 deletions(-) create mode 100755 install/scripts/install_lapack.sh diff --git a/.travis.yml b/.travis.yml index 9c8f13c5..dd28c132 100644 --- a/.travis.yml +++ b/.travis.yml @@ -17,7 +17,6 @@ addons: packages: - gfortran - gcc - - libopenblas-dev # - liblapack-dev # - libblas-dev - graphviz @@ -33,6 +32,7 @@ python: script: - ./configure ./config/travis.cfg - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles + - source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT - source ./quantum_package.rc ; ninja - source ./quantum_package.rc ; cd ocaml ; make ; cd - - source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v diff --git a/config/travis.cfg b/config/travis.cfg index 9c6aeed5..0970173f 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -11,7 +11,7 @@ # [COMMON] FC : gfortran -ffree-line-length-none -I . -g -LAPACK_LIB : -lopenblas +LAPACK_LIB : $(QP_ROOT)/lib/liblapack.a $(QP_ROOT)/lib/librefblas.a $(QP_ROOT)/lib/libtmglib.a IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert diff --git a/install/scripts/install_lapack.sh b/install/scripts/install_lapack.sh new file mode 100755 index 00000000..36ee1cd3 --- /dev/null +++ b/install/scripts/install_lapack.sh @@ -0,0 +1,10 @@ +#!/bin/bash -x + +git clone https://github.com/Reference-LAPACK/lapack-release.git +cd lapack-release +cp make.inc.example make.inc +make -j 8 lib +mv librefblas.a liblapack.a libtmglib.a $QP_ROOT/lib + + + From d6b160053d33e63b88a97ff5b05c1a62d532c0c3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 Sep 2017 18:20:00 +0200 Subject: [PATCH 5/6] Manual install of Lapack --- install/scripts/install_lapack.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/install/scripts/install_lapack.sh b/install/scripts/install_lapack.sh index 36ee1cd3..25cbefc6 100755 --- a/install/scripts/install_lapack.sh +++ b/install/scripts/install_lapack.sh @@ -3,7 +3,7 @@ git clone https://github.com/Reference-LAPACK/lapack-release.git cd lapack-release cp make.inc.example make.inc -make -j 8 lib +make -j 8 mv librefblas.a liblapack.a libtmglib.a $QP_ROOT/lib From 0e334e108f0552f6cb58c62070696f388d84f2bd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 Sep 2017 18:36:21 +0200 Subject: [PATCH 6/6] Manual install of Lapack --- config/travis.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config/travis.cfg b/config/travis.cfg index 0970173f..d2d75867 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -11,7 +11,7 @@ # [COMMON] FC : gfortran -ffree-line-length-none -I . -g -LAPACK_LIB : $(QP_ROOT)/lib/liblapack.a $(QP_ROOT)/lib/librefblas.a $(QP_ROOT)/lib/libtmglib.a +LAPACK_LIB : -llapack -lrefblas -ltmglib IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert