[comment] Treat content as text for the comment line
[trash] Ignore content
"""
user_obedient = False
while not user_obedient:
line2 = raw_input(' line2 = [cgmp] ').strip().lower()
if line2 == "":
line2 = 'cgmp'
if line2 == 'comment' or line2 == 'cgmp' or line2 == 'trash':
user_obedient = True
# query closed shell
print """
Are open-shell or non-singlets are present among your systems (or subsystems in the case of dimers)?
"""
isOS = qcdb.query_yes_no(' isOS =', False)
# query database type
print """
What is the nature of the systems in your incipient database?
[1] I have a bunch of plain molecules (no need to act on any subsystems)
that I want to be able to act upon in parallel.
[2] I have a bunch of molecules that I want to form into a database
whose reference quantity corresponds to various combinations thereof.
[3] I have a bunch of dimers (only dimer, no monomer, files should be present)
that I want to form into a database whose reference quantity is interaction energy.
Your final database may of course resemble any combination of these choices.
This is but a humble script to get you started.
"""
user_obedient = False
while not user_obedient:
e.g., aug-cc-pvdz or 6-31+G* or cc-pvtz may-cc-pvtz aug-cc-pvtz
""")
bases = []
user_obedient = False
while not user_obedient:
temp = raw_input(' bases = ').strip()
ltemp = temp.split()
for item in ltemp:
btemp = qcdb.basislist.corresponding_basis(item, role='BASIS')
if btemp:
bases.append(btemp)
user_obedient = True
else:
print(' Basis set %s not recognized.' % (item))
proceed = qcdb.query_yes_no(' Proceed anyway? =', False)
if proceed:
bases.append(item)
user_obedient = True
else:
bases = []
user_obedient = False
break
# query castup preference
print("""
Do cast up from smaller basis set?
""")
user_obedient = False
while not user_obedient:
e.g., aug-cc-pvdz or 6-31+G* or cc-pvtz may-cc-pvtz aug-cc-pvtz
""")
bases = []
user_obedient = False
while not user_obedient:
temp = raw_input(' bases = ').strip()
ltemp = temp.split()
for item in ltemp:
btemp = qcdb.basislist.corresponding_basis(item, role='BASIS')
if btemp:
bases.append(btemp)
user_obedient = True
else:
print(' Basis set %s not recognized.' % (item))
proceed = qcdb.query_yes_no(' Proceed anyway? =', False)
if proceed:
bases.append(item)
user_obedient = True
else:
bases = []
user_obedient = False
break
# query castup preference
print("""
Do cast up from smaller basis set?
""")
user_obedient = False
while not user_obedient:
[comment] Treat content as text for the comment line
[trash] Ignore content
""")
user_obedient = False
while not user_obedient:
line2 = input(' line2 = [cgmp] ').strip().lower()
if line2 == "":
line2 = 'cgmp'
if line2 == 'comment' or line2 == 'cgmp' or line2 == 'trash':
user_obedient = True
# query closed shell
print("""
Are open-shell or non-singlets are present among your systems (or subsystems in the case of dimers)?
""")
isOS = qcdb.query_yes_no(' isOS =', False)
# query database type
print("""
What is the nature of the systems in your incipient database?
[1] I have a bunch of plain molecules (no need to act on any subsystems)
that I want to be able to act upon in parallel.
[2] I have a bunch of molecules that I want to form into a database
whose reference quantity corresponds to various combinations thereof.
[3] I have a bunch of dimers (only dimer, no monomer, files should be present)
that I want to form into a database whose reference quantity is interaction energy.
Your final database may of course resemble any combination of these choices.
This is but a humble script to get you started.
""")
user_obedient = False
while not user_obedient:
[comment] Treat content as text for the comment line
[trash] Ignore content
"""
user_obedient = False
while not user_obedient:
line2 = raw_input(" line2 = [cgmp] ").strip().lower()
if line2 == "":
line2 = "cgmp"
if line2 == "comment" or line2 == "cgmp" or line2 == "trash":
user_obedient = True
# query closed shell
print """
Are open-shell or non-singlets are present among your systems (or subsystems in the case of dimers)?
"""
isOS = qcdb.query_yes_no(" isOS =", False)
# query database type
print """
What is the nature of the systems in your incipient database?
[1] I have a bunch of plain molecules (no need to act on any subsystems)
that I want to be able to act upon in parallel.
[2] I have a bunch of molecules that I want to form into a database
whose reference quantity corresponds to various combinations thereof.
[3] I have a bunch of dimers (only dimer, no monomer, files should be present)
that I want to form into a database whose reference quantity is interaction energy.
Your final database may of course resemble any combination of these choices.
This is but a humble script to get you started.
"""
user_obedient = False
while not user_obedient: