LCPQ/EMSL_Basis_Set_Exchange_Local
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Thomas Applencourt 2015-01-08 17:07:53 +01:00
parent 9abbc80ef0
commit a14d7ffba9
1 changed files with 8 additions and 7 deletions
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EMSL_api.py
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@ -4,12 +4,12 @@
"""EMSL Api. """EMSL Api.
Usage: Usage:
EMSL_api.py list_basis [--ele=element_name...] EMSL_api.py list_basis [--atom=atom_name...]
[--db_path=db_path] [--db_path=db_path]
EMSL_api.py list_elements --basis=basis_name EMSL_api.py list_atoms --basis=basis_name
[--db_path=db_path] [--db_path=db_path]
EMSL_api.py get_basis_data --basis=basis_name EMSL_api.py get_basis_data --basis=basis_name
[--ele=element_name...] [--atom=atom_name...]
[--db_path=db_path] [--db_path=db_path]
[(--save [--path=path])] [(--save [--path=path])]
EMSL_api.py get_list_formats EMSL_api.py get_list_formats
@ -61,7 +61,7 @@ if __name__ == '__main__':
if arguments["list_basis"]: if arguments["list_basis"]:
e = EMSL_local(db_path=db_path) e = EMSL_local(db_path=db_path)
elts = arguments["--ele"] elts = arguments["--atom"]
l = e.get_list_basis_available(elts) l = e.get_list_basis_available(elts)
for name, des in l: for name, des in l:
@ -73,7 +73,7 @@ if __name__ == '__main__':
#| | | / __| __| | __|| |/ _ \ '_ ` _ \ / _ \ '_ \| __/ __| #| | | / __| __| | __|| |/ _ \ '_ ` _ \ / _ \ '_ \| __/ __|
#| |___| \__ \ |_ | |___| | __/ | | | | | __/ | | | |_\__ \ #| |___| \__ \ |_ | |___| | __/ | | | | | __/ | | | |_\__ \
#\_____/_|___/\__| \____/|_|\___|_| |_| |_|\___|_| |_|\__|___/ #\_____/_|___/\__| \____/|_|\___|_| |_| |_|\___|_| |_|\__|___/
if arguments["list_elements"]: if arguments["list_atoms"]:
e = EMSL_local(db_path=db_path) e = EMSL_local(db_path=db_path)
basis_name = arguments["--basis"] basis_name = arguments["--basis"]
@ -89,7 +89,7 @@ if __name__ == '__main__':
if arguments["get_basis_data"]: if arguments["get_basis_data"]:
e = EMSL_local(db_path=db_path) e = EMSL_local(db_path=db_path)
basis_name = arguments["--basis"] basis_name = arguments["--basis"]
elts = arguments["--ele"] elts = arguments["--atom"]
l = e.get_basis(basis_name, elts) l = e.get_basis(basis_name, elts)
str_ = "\n\n".join(l) + "\n" str_ = "\n\n".join(l) + "\n"
@ -99,7 +99,8 @@ if __name__ == '__main__':
if arguments["--path"]: if arguments["--path"]:
path = arguments["--path"] path = arguments["--path"]
else: else:
path = "/tmp/" + "_".join([basis_name, ".".join(elts)]) path = "_".join([basis_name, ".".join(elts)])
path = "/tmp/" + path + ".bs"
with open(path, 'w') as f: with open(path, 'w') as f:
f.write(str_ + "\n") f.write(str_ + "\n")