LCPQ/quantum_package
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Working with the new emsl

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This commit is contained in:
TApplencourt 2016-01-15 10:26:42 +01:00
parent 643b3d1cec
commit 6f0fb8dad0
3 changed files with 9 additions and 11 deletions
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2
configure vendored
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@ -127,7 +127,7 @@ ninja = Info(
default_path=join(QP_ROOT_BIN, "ninja"))
emsl = Info(
url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**path_github),
url='{head}/TApplencourt/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**path_github),
description=' EMSL basis set library',
default_path=join(QP_ROOT_INSTALL, "emsl"))

4
install/scripts/install_ocaml.sh
View File

@ -77,6 +77,4 @@ NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l)
${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1
rm -f ../_build/ocaml.log
exit 0
exit 0

14
scripts/pseudo/put_pseudo_in_ezfio.py
View File

@ -4,7 +4,7 @@
Create the pseudo potential for a given atom
Usage:
put_pseudo_in_ezfio.py <ezfio_path> <pseudo_name> [<db_path>]
put_pseudo_in_ezfio.py <ezfio_path> <pseudo_name> [<db_dump_path>]
Help:
atom is the Abreviation of the atom
@ -28,7 +28,7 @@ import re
p = re.compile(ur'\|(\d+)><\d+\|')
def get_pseudo_str(db_path,pseudo_name,l_atom):
def get_pseudo_str(db_dump_path,pseudo_name,l_atom):
"""
Run EMSL_local for getting the str of the pseudo potential
@ -62,7 +62,7 @@ def get_pseudo_str(db_path,pseudo_name,l_atom):
l_cmd_atom = ["--atom", a]
l_cmd_head = [EMSL_path, "get_basis_data",
"--db_path", db_path,
"--db_dump_path", db_dump_path,
"--basis", pseudo_name]
process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE)
@ -250,15 +250,15 @@ if __name__ == "__main__":
# P s e u d o _ d a t a #
# ~#~#~#~#~#~#~#~#~#~#~ #
if arguments["<db_path>"]:
db_path = full_path(arguments["<db_path>"])
if arguments["<db_dump_path>"]:
db_dump_path = full_path(arguments["<db_dump_path>"])
else:
db_path= full_path("{0}/data/BFD-Pseudo.db".format(qpackage_root))
db_dump_path= full_path("{0}/data/BFD-Pseudo.dump".format(qpackage_root))
pseudo_name = arguments["<pseudo_name>"]
l_ele = ezfio.get_nuclei_nucl_label()
str_ = get_pseudo_str(db_path,pseudo_name,l_ele)
str_ = get_pseudo_str(db_dump_path,pseudo_name,l_ele)
# _
# |_) _. ._ _ _