Ejemplo n.º 1
0
    [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:
Ejemplo n.º 2
0
    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:
Ejemplo n.º 3
0
    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:
Ejemplo n.º 4
0
    [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:
Ejemplo n.º 5
0
    [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: