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https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-12-23 04:43:40 +01:00
Corrects issue #6
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parent
13b8c56766
commit
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23
EMSL_api.py
23
EMSL_api.py
@ -32,6 +32,7 @@ By default is $EMSL_API_ROOT/db/Gausian_uk.db
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version = "0.2.0"
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version = "0.2.0"
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import sys
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import sys
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import os
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from src.docopt import docopt
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from src.docopt import docopt
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from src.EMSL_utility import EMSL_dump
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from src.EMSL_utility import EMSL_dump
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@ -48,6 +49,23 @@ if __name__ == '__main__':
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import os
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import os
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db_path = os.path.dirname(__file__) + "/db/Gamess-us.db"
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db_path = os.path.dirname(__file__) + "/db/Gamess-us.db"
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# Check if db file is readable
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if not os.access(db_path,os.R_OK):
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print >>sys.stderr, "Db file %s is not readable"%(db_path)
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sys.exit(1)
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# Check if the file system allows I/O on sqlite3 (lustre)
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# If not, copy on /dev/shm and remove after opening
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try:
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EMSL_local(db_path=db_path).get_list_basis_available([])
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except:
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new_db_path = "/dev/shm/%d.db"%(os.getpid())
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os.system("cp %s %s"%(db_path,new_db_path))
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db_path = new_db_path
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# try again to check
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EMSL_local(db_path=db_path).get_list_basis_available([])
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# _ _ _ ______ _
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# _ _ _ ______ _
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#| | (_) | | | ___ \ (_)
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#| | (_) | | | ___ \ (_)
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#| | _ ___| |_ | |_/ / __ _ ___ _ ___
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#| | _ ___| |_ | |_/ / __ _ ___ _ ___
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@ -134,3 +152,8 @@ if __name__ == '__main__':
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format=format_dict[format],
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format=format_dict[format],
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contraction=contraction)
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contraction=contraction)
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e.new_db()
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e.new_db()
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# Clean up on exit
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os.system("rm -f /dev/shm/%d.db"%(os.getpid()))
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