diff --git a/.travis.yml b/.travis.yml index 71570786..dd28c132 100644 --- a/.travis.yml +++ b/.travis.yml @@ -4,17 +4,21 @@ # - 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 - gcc - - liblapack-dev - - libblas-dev +# - liblapack-dev +# - libblas-dev - graphviz cache: @@ -28,6 +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 c444db09..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 : -llapack -lblas +LAPACK_LIB : -llapack -lrefblas -ltmglib 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..25cbefc6 --- /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 +mv librefblas.a liblapack.a libtmglib.a $QP_ROOT/lib + + + 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