diff --git a/install/scripts/install_ocaml.sh b/install/scripts/install_ocaml.sh index aeacbf6b..3f48b4b3 100755 --- a/install/scripts/install_ocaml.sh +++ b/install/scripts/install_ocaml.sh @@ -23,23 +23,14 @@ check_version() i=$(gcc -dumpversion) -if check_version i 4.6 +check_version i 4.6 +if [[ $? -ne 0 ]] then echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required." exit 1 fi -if [[ i -eq 4 ]] -then - i=$(gcc -dumpversion | cut -d '.' -f 2) - if [[ i -lt 6 ]] - then - echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required." - exit 1 - fi -fi - if [[ -d ${HOME}/.opam ]] then source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true diff --git a/test/bats/qp.bats b/test/bats/qp.bats index c14ee3f9..2cbc3f45 100644 --- a/test/bats/qp.bats +++ b/test/bats/qp.bats @@ -64,7 +64,7 @@ function run_HF() { } function run_FCI() { - thresh=1.e-6 + thresh=1.e-5 test_exe full_ci || skip ezfio set_file $1 ezfio set perturbation do_pt2_end True @@ -90,7 +90,7 @@ function run_FCI() { @test "FCI HBO STO-3G" { run "SCF HBO STO-3G" - run_FCI hbo.ezfio -98.9658958804949 -98.9662931973293 + run_FCI hbo.ezfio -98.965287146032395 -98.966244481929749 } @@ -178,3 +178,10 @@ function run_FCI() { } + + +# TODO N_int = 1,2,3,4,5 +# TODO mod(64) MOs +# TODO All G2 SCF energies +# TODO Long and short tests +