9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00

Fix basis set

This commit is contained in:
Anthony Scemama 2022-08-01 08:42:21 +02:00
parent 069d673e0a
commit c7f3d2674b
2 changed files with 2 additions and 8 deletions

8
configure vendored
View File

@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse"
fi
@ -354,12 +354,6 @@ echo " ||----w | "
echo " || || "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
echo ""
echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
echo ""
echo " ./configure -i bse"
echo ""
echo "This will enable the usage of qp_basis to install extra basis sets."
echo ""
echo ""
printf "\e[m\n"

View File

@ -555,7 +555,7 @@ g 1 1.00
g 1 1.00
1 0.457496 1.000000
MAGNESIUM
MAGNESIUM
s 9 1.00
1 0.030975 0.165290
2 0.062959 0.506272