mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-02 06:20:49 +02:00
Add dict for testing
This commit is contained in:
Thomas Applencourt
parent
ec0fc43bf8
commit
29f7adaa3f
13
EMSL_api.py
13
EMSL_api.py
@ -77,15 +77,11 @@ if __name__ == '__main__':
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if arguments["list_basis"]:
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e = EMSL_local(db_path=db_path)
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elts = arguments["--atom"]
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l = e.list_basis_available(arguments["--atom"],
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arguments["--basis"],
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arguments["--average_mo_number"])
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amn = arguments["--average_mo_number"]
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l = e.get_list_basis_available(elts,
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arguments["--basis"],
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average_mo_number=amn)
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if amn:
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if arguments["--average_mo_number"]:
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for name, des, avg in l:
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print "- '{}' ({}) || {:<50}".format(name, avg, des)
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else:
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@ -127,6 +123,7 @@ if __name__ == '__main__':
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if arguments["--path"]:
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path = arguments["--path"]
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else:
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# The defaut path is bais
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path = "_".join([basis_name, ".".join(elts)])
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path = "/tmp/" + path + ".bs"
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@ -34,7 +34,7 @@ def checkSQLite3(db_path):
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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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EMSL_local(db_path=db_path).list_basis_available()
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except sqlite3.OperationalError:
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print >>sys.stderr, "I/O Error for you file system"
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print >>sys.stderr, "Try some fixe"
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@ -47,7 +47,7 @@ def checkSQLite3(db_path):
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# Try again to check
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try:
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EMSL_local(db_path=db_path).get_list_basis_available()
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EMSL_local(db_path=db_path).list_basis_available()
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except:
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print >>sys.stderr, "Sorry..."
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os.system("rm -f /dev/shm/%d.db" % (os.getpid()))
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@ -136,10 +136,10 @@ class EMSL_local:
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self.c.execute("SELECT * from format_tab")
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self.format = self.c.fetchone()[0]
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def get_list_basis_available(self,
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elts=[],
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basis=[],
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average_mo_number=False):
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def list_basis_available(self,
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elts=[],
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basis=[],
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average_mo_number=False):
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"""
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return all the basis name who contant all the elts
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"""
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@ -224,15 +224,10 @@ class EMSL_local:
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dict_info = OrderedDict()
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# Description : dict_info[name] = [description, nb_mo, nb_ele]
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from src.parser import symmetry_dict
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from src.parser import get_symemetry_function
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if average_mo_number:
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try:
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l_symmetry = symmetry_dict[self.format]
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except KeyError:
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print >> sys.stderr, "You need to add a function in symmetry_dict"
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print >> sys.stderr, "for your format ({0})".format(self.format)
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sys.exit(1)
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f_symmetry = get_symemetry_function(self.format)
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for name, description, atom_basis in info:
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@ -240,7 +235,7 @@ class EMSL_local:
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line = atom_basis.split("\n")
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for type_, _, _ in l_symmetry(line):
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for type_, _, _ in f_symmetry(line):
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nb_mo += string_to_nb_mo(type_)
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try:
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@ -282,7 +277,7 @@ class EMSL_local:
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def get_basis(self,
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basis_name, elts=None,
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handle_f_format="GAMESS-US", check_format=None):
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handle_l_format=False, check_format=False):
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"""
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Return the data from the basis set
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"""
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@ -303,18 +298,18 @@ class EMSL_local:
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# ~#~#~#~#~#~#~#~ #
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# h a n d l e _ f #
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# ~#~#~#~#~#~#~#~ #
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if handle_f_format:
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from src.parser import handle_f_dict
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if handle_l_format:
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from src.parser import handle_l_dict
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try:
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f = handle_f_dict[self.format]
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f = handle_l_dict[self.format]
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except KeyError:
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str_ = "You cannot handle f function with {0} format"
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print >> sys.stderr, str_.format(self.format)
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print >> sys.stderr, "Choose in:"
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print >> sys.stderr, handle_f_dict.keys()
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print >> sys.stderr, handle_l_dict.keys()
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sys.exit(1)
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else:
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l_atom_basis = f(l_atom_basis, self.get_list_symetry)
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l_atom_basis = f(l_atom_basis)
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# ~#~#~#~#~ #
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# C h e c k #
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@ -331,9 +326,12 @@ class EMSL_local:
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print >>sys.stderr, str_.format(format(str(d_check.keys())))
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sys.exit(1)
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else:
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from src.parser import get_symemetry_function
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f_symmetry = get_symemetry_function(self.format)
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for atom_basis in l_atom_basis:
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lines = atom_basis.split("\n")
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for type_, _, _ in self.get_list_symetry(lines):
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for type_, _, _ in f_symmetry(lines):
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f(type_)
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# ~#~#~#~#~#~ #
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@ -112,7 +112,7 @@ def l_symmetry_gamess_us(atom_basis):
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return l
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def handle_f_gamess_us(l_atom_basis):
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def handle_l_gamess_us(l_atom_basis):
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"""
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Read l_atom_basis and change the SP in L and P
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"""
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@ -192,3 +192,22 @@ format_dict = {"Gaussian94": None,
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# |___/ |___/
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symmetry_dict = {"GAMESS-US": l_symmetry_gamess_us}
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def get_symemetry_function(format):
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try:
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l_symmetry = symmetry_dict[format]
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except KeyError:
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print >> sys.stderr, "You need to add a function in symmetry_dict"
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print >> sys.stderr, "for your format ({0})".format(format)
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sys.exit(1)
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return l_symmetry
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# _ _ _ _ _ _ _ _ _ ______ _ _
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# | | | | | | | ( | ) | ( | ) | _ (_) | |
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# | |_| | __ _ _ __ __| | | ___ V V| | V V | | | |_ ___| |_
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# | _ |/ _` | '_ \ / _` | |/ _ \ | | | | | | |/ __| __|
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# | | | | (_| | | | | (_| | | __/ | |____ | |/ /| | (__| |_
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# \_| |_/\__,_|_| |_|\__,_|_|\___| \_____/ |___/ |_|\___|\__|
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handle_l_dict = {"GAMESS-US": handle_l_gamess_us}
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