GAMESS Input

class nexus.gamess_input.GIbase(*vars, **kwargs)

Bases: DevBase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

message(msg, **kwargs)

class nexus.gamess_input.GIarray(d)

Bases: GIbase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.gamess_input.Group(text=None, **kwargs)

Bases: GIbase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

read(text)

write(text)

class nexus.gamess_input.KeywordGroup(text=None, **kwargs)

Bases: Group

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

linewrap = 70

lineindent = '         '

booldict = {'.F.': False, '.FALSE.': False, '.T.': True, '.TRUE.': True, '.f.': False, '.false.': False, '.t.': True, '.true.': True}

readval(val)

read(text)

writeval(val)

write(name)

class nexus.gamess_input.CardGroup(text=None, **kwargs)

Bases: Group

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
append_list
append_text
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_line_tokens
read_tokens
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

readval(val)

read_tokens(line)

read_line_tokens(text)

append_text(text)

append_list(lst)

read(inp)

writeval(val)

write(name)

list()

class nexus.gamess_input.FormattedGroup(text=None, **kwargs)

Bases: Group

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

read(text)

write(name)

class nexus.gamess_input.KeywordSpecGroup(text=None, **kwargs)

Bases: KeywordGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {}

integers = {}

reals = {}

bools = {}

strings = {}

arrays = {}

allowed_values

is_consistent()

is_valid()

class nexus.gamess_input.ContrlGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'aimpac', 'casino', 'cctyp', 'cimtyp', 'cityp', 'coord', 'dfttyp', 'ecp', 'etollz', 'exetyp', 'friend', 'geom', 'grdtyp', 'icharg', 'icut', 'inttyp', 'irest', 'iskprp', 'ispher', 'itol', 'local', 'maxit', 'molplt', 'mplevl', 'mult', 'nfflvl', 'normf', 'normp', 'nosym', 'nprint', 'numgrd', 'nzvar', 'pltorb', 'pp', 'qmttol', 'relwfn', 'runtyp', 'scftyp', 'tddft', 'units', 'vbtyp'}

integers = {'icharg', 'icut', 'irest', 'iskprp', 'ispher', 'itol', 'maxit', 'mplevl', 'mult', 'nfflvl', 'normf', 'normp', 'nosym', 'nprint', 'nzvar'}

reals = {'etollz', 'qmttol'}

bools = {'aimpac', 'casino', 'molplt', 'numgrd', 'pltorb'}

strings = {'cctyp', 'cimtyp', 'cityp', 'coord', 'dfttyp', 'ecp', 'exetyp', 'friend', 'geom', 'grdtyp', 'inttyp', 'local', 'pp', 'relwfn', 'runtyp', 'scftyp', 'tddft', 'units', 'vbtyp'}

allowed_values = cctyp                 set                    cimtyp                set                    cityp                 set                    coord                 set                    dfttyp                set                    exetyp                set                    friend                set                    geom                  set                    grdtyp                set                    inttyp                set                    irest                 set                    iskprp                set                    ispher                set                    local                 set                    mplevl                set                    nfflvl                set                    normf                 set                    normp                 set                    nosym                 set                    nprint                set                    pp                    set                    relwfn                set                    runtyp                set                    scftyp                set                    tddft                 set                    units                 set                    vbtyp                 set                 

class nexus.gamess_input.SystemGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'baltyp', 'corefl', 'iosmp', 'kdiag', 'memddi', 'memory', 'modio', 'mwords', 'mxseq2', 'mxseq3', 'nodext', 'parall', 'timlim'}

integers = {'kdiag', 'memddi', 'memory', 'modio', 'mwords', 'mxseq2', 'mxseq3'}

reals = {'timlim'}

bools = {'corefl', 'parall'}

strings = {'baltyp'}

arrays = {'iosmp', 'nodext'}

allowed_values = baltyp                set                    kdiag                 set                    modio                 set                 

class nexus.gamess_input.GuessGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'guess', 'insorb', 'iorder', 'jorder', 'mix', 'norb', 'norder', 'prtmo', 'punmo', 'purify', 'symden', 'tole', 'tolz'}

integers = {'insorb', 'norb', 'norder'}

reals = {'tole', 'tolz'}

bools = {'mix', 'prtmo', 'punmo', 'purify', 'symden'}

strings = {'guess'}

arrays = {'iorder', 'jorder'}

allowed_values = guess                 set                    norder                set                 

class nexus.gamess_input.ScfGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'acavo', 'alpha', 'beta', 'cicoef', 'conv', 'couple', 'cuhf', 'damp', 'dem', 'demcut', 'diis', 'dirscf', 'dmpcut', 'ethrsh', 'extrap', 'f', 'fdiff', 'kproj', 'locopt', 'maxdii', 'maxvt', 'mom', 'mvoq', 'nco', 'nhomo', 'nlumo', 'no', 'noconv', 'npair', 'npreo', 'npunch', 'nseto', 'pacavo', 'rstrct', 'scalf', 'shift', 'sogtol', 'soscf', 'swdiis', 'uhfchk', 'uhfnos', 'vtconv', 'vtscal', 'vvos'}

integers = {'kproj', 'maxdii', 'maxvt', 'mvoq', 'nco', 'nhomo', 'nlumo', 'npair', 'npunch', 'nseto'}

reals = {'conv', 'demcut', 'dmpcut', 'ethrsh', 'scalf', 'sogtol', 'swdiis', 'vtconv'}

bools = {'acavo', 'couple', 'cuhf', 'damp', 'dem', 'diis', 'dirscf', 'extrap', 'fdiff', 'locopt', 'mom', 'noconv', 'rstrct', 'shift', 'soscf', 'uhfchk', 'uhfnos', 'vtscal', 'vvos'}

arrays = {'alpha', 'beta', 'cicoef', 'f', 'no', 'npreo', 'pacavo'}

allowed_values = kproj                 set                 

class nexus.gamess_input.McscfGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'acurcy', 'canonc', 'casdii', 'cashft', 'cistep', 'damp', 'diabat', 'dropc', 'ekt', 'engtol', 'fcore', 'finci', 'focas', 'fors', 'fullnr', 'jacobi', 'linser', 'maxit', 'mcfmo', 'method', 'micit', 'mofrz', 'nofo', 'norb', 'norot', 'npflg', 'npunch', 'nrmcas', 'nword', 'quad', 'qudthr', 'soscf'}

integers = {'maxit', 'mcfmo', 'micit', 'nofo', 'norb', 'npunch', 'nrmcas', 'nword'}

reals = {'acurcy', 'casdii', 'cashft', 'damp', 'engtol', 'qudthr'}

bools = {'canonc', 'diabat', 'dropc', 'ekt', 'fcore', 'focas', 'fors', 'fullnr', 'jacobi', 'linser', 'quad', 'soscf'}

strings = {'cistep', 'finci', 'method'}

arrays = {'mofrz', 'norot', 'npflg'}

allowed_values = cistep                set                    finci                 set                    method                set                    nrmcas                set                 

class nexus.gamess_input.DftGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'auxfun', 'chf', 'cmp2', 'dc', 'dcabc', 'dcalp', 'dcchg', 'dcs6', 'dcs8', 'dcsr', 'gthre', 'idcver', 'jans', 'kappa', 'lambda', 'lc', 'lrdflg', 'method', 'mltint', 'mu', 'nleb', 'nleb0', 'nphi', 'nphi0', 'nrad', 'nrad0', 'nthe', 'nthe0', 'prcoef', 'prpair', 'prpol', 'rzero', 'sg1', 'switch', 'swoff', 'three', 'thresh'}

integers = {'gthre', 'idcver', 'jans', 'nleb', 'nleb0', 'nphi', 'nphi0', 'nrad', 'nrad0', 'nthe', 'nthe0', 'prcoef', 'prpair'}

reals = {'chf', 'cmp2', 'dcalp', 'dcs6', 'dcs8', 'dcsr', 'kappa', 'lambda', 'mu', 'rzero', 'switch', 'swoff', 'thresh'}

bools = {'dc', 'dcabc', 'dcchg', 'lc', 'lrdflg', 'mltint', 'prpol', 'sg1', 'three'}

strings = {'auxfun', 'method'}

allowed_values = auxfun                set                    idcver                set                    jans                  set                    method                set                 

class nexus.gamess_input.GugdiaGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'cvgtol', 'eref', 'itermx', 'kprint', 'maxdia', 'maxham', 'mxxpan', 'nextra', 'nimprv', 'nref', 'nselct', 'nstate', 'nword', 'prttol', 'selthr'}

integers = {'itermx', 'maxdia', 'maxham', 'mxxpan', 'nextra', 'nimprv', 'nref', 'nselct', 'nstate', 'nword'}

reals = {'cvgtol', 'eref', 'prttol', 'selthr'}

arrays = {'kprint'}

class nexus.gamess_input.DrtGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'foci', 'fors', 'group', 'iexcit', 'intact', 'mxneme', 'mxnint', 'nalp', 'naos', 'nbos', 'ndoc', 'next', 'nfzv', 'nmcc', 'noirr', 'nprt', 'nval', 'soci', 'stsym'}

integers = {'iexcit', 'mxneme', 'mxnint', 'nalp', 'naos', 'nbos', 'ndoc', 'next', 'nfzv', 'nmcc', 'noirr', 'nprt', 'nval'}

bools = {'foci', 'fors', 'intact', 'soci'}

strings = {'group', 'stsym'}

allowed_values = group                 set                    nprt                  set                    stsym                 set                 

class nexus.gamess_input.CidrtGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'foci', 'fors', 'group', 'iexcit', 'intact', 'mxneme', 'mxnint', 'nalp', 'naos', 'nbos', 'ndoc', 'next', 'nfzc', 'nfzv', 'noirr', 'nprt', 'nval', 'soci', 'stsym'}

integers = {'iexcit', 'mxneme', 'mxnint', 'nalp', 'naos', 'nbos', 'ndoc', 'next', 'nfzc', 'nfzv', 'noirr', 'nprt', 'nval'}

bools = {'foci', 'fors', 'intact', 'soci'}

strings = {'group', 'stsym'}

allowed_values = group                 set                    nprt                  set                    stsym                 set                 

class nexus.gamess_input.DetGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'analys', 'clobbr', 'cvgtol', 'dwparm', 'group', 'idwref', 'iroot', 'irreps', 'itermx', 'mxxpan', 'nact', 'ncore', 'nels', 'nflgdm', 'nhgss', 'nstate', 'nstgss', 'prttol', 'pures', 'saflg', 'stsym', 'sz', 'wstate'}

integers = {'idwref', 'iroot', 'itermx', 'mxxpan', 'nact', 'ncore', 'nels', 'nhgss', 'nstate', 'nstgss'}

reals = {'cvgtol', 'dwparm', 'prttol', 'sz'}

bools = {'analys', 'clobbr', 'pures', 'saflg'}

strings = {'group', 'stsym'}

arrays = {'irreps', 'nflgdm', 'wstate'}

allowed_values = group                 set                    stsym                 set                 

class nexus.gamess_input.BasisGroup(text=None, **kwargs)

Bases: KeywordSpecGroup

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_consistent
is_valid
items
last
list_optional
load
log
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
readval
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
writeval

keywords = {'basnam', 'diffs', 'diffsp', 'extfil', 'gbasis', 'ndfunc', 'nffunc', 'ngauss', 'npfunc', 'polar', 'split2', 'split3'}

integers = {'ndfunc', 'nffunc', 'ngauss', 'npfunc'}

bools = {'diffs', 'diffsp', 'extfil'}

strings = {'gbasis', 'polar'}

arrays = {'basnam', 'split2', 'split3'}

allowed_values = ndfunc                set                    nffunc                set                    polar                 set                 

class nexus.gamess_input.GamessInput(filepath=None)

Bases: SimulationInput, GIbase

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
enter(directory[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
log(*texts, **kwargs)	Write output to log file.
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
g
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
message
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
process_line
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

group_order = ['contrl', 'system', 'basis', 'ecp', 'data', 'zmat', 'libe', 'scf', 'scfmi', 'dft', 'tddft', 'cis', 'cisvec', 'mp2', 'rimp2', 'auxbas', 'ccinp', 'eominp', 'mopac', 'guess', 'vec', 'mofrz', 'statpt', 'trudge', 'trurst', 'force', 'cphf', 'cpmchf', 'mass', 'hess', 'grad', 'dipdr', 'vib', 'vib2', 'vscf', 'vibscf', 'gamma', 'eqgeom', 'hlowt', 'glowt', 'irc', 'drc', 'mex', 'conicl', 'md', 'rdf', 'globop', 'gradex', 'surf', 'local', 'truncn', 'elmom', 'elpot', 'eldens', 'elfldg', 'points', 'grid', 'pdc', 'mgc', 'radial', 'molgrf', 'stone', 'raman', 'alpdr', 'comp', 'nmr', 'morokm', 'lmoeda', 'qmefp', 'ffcalc', 'tdhf', 'tdhfx', 'efrag', 'fragname', 'frgrpl', 'ewald', 'makefp', 'prtefp', 'damp', 'dampgs', 'pcm', 'pcmgrd', 'mcpcav', 'tescav', 'newcav', 'iefpcm', 'pcmitr', 'disbs', 'disrep', 'svp', 'svpirf', 'cosgms', 'scrf', 'mcp', 'relwfn', 'efield', 'intgrl', 'fmm', 'trans', 'fmo', 'fmoprp', 'fmoxyz', 'optfmo', 'fmohyb', 'fmobnd', 'fmoenm', 'fmoend', 'optrst', 'gddi', 'elg', 'dandc', 'dccorr', 'subscf', 'subcor', 'mp2res', 'ccres', 'ciminp', 'cimatm', 'cimfrg', 'ffdata', 'ffpdb', 'ciinp', 'det', 'cidet', 'gen', 'cigen', 'ormas', 'ceeis', 'cedata', 'gcilst', 'gmcpt', 'pdet', 'adddet', 'remdet', 'sodet', 'drt', 'cidrt', 'mcscf', 'mrmp', 'detpt', 'mcqdpt', 'excorr', 'casci', 'ivoorb', 'cisort', 'gugem', 'gugdia', 'gugdm', 'gugdm2', 'lagran', 'trfdm2', 'diabat', 'transt', 'drt1', 'drt2', 'vec1', 'vec2', 'det1', 'det2', 'hess2']

all_groups = {'adddet', 'alpdr', 'auxbas', 'basis', 'casci', 'ccinp', 'ccres', 'cedata', 'ceeis', 'cidet', 'cidrt', 'cigen', 'ciinp', 'cimatm', 'cimfrg', 'ciminp', 'cis', 'cisort', 'cisvec', 'comp', 'conicl', 'contrl', 'cosgms', 'cphf', 'cpmchf', 'damp', 'dampgs', 'dandc', 'data', 'dccorr', 'det', 'det1', 'det2', 'detpt', 'dft', 'diabat', 'dipdr', 'disbs', 'disrep', 'drc', 'drt', 'drt1', 'drt2', 'ecp', 'efield', 'efrag', 'eldens', 'elfldg', 'elg', 'elmom', 'elpot', 'eominp', 'eqgeom', 'ewald', 'excorr', 'ffcalc', 'ffdata', 'ffpdb', 'fmm', 'fmo', 'fmobnd', 'fmoend', 'fmoenm', 'fmohyb', 'fmoprp', 'fmoxyz', 'force', 'fragname', 'frgrpl', 'gamma', 'gcilst', 'gddi', 'gen', 'globop', 'glowt', 'gmcpt', 'grad', 'gradex', 'grid', 'guess', 'gugdia', 'gugdm', 'gugdm2', 'gugem', 'hess', 'hess2', 'hlowt', 'iefpcm', 'intgrl', 'irc', 'ivoorb', 'lagran', 'libe', 'lmoeda', 'local', 'makefp', 'mass', 'mcp', 'mcpcav', 'mcqdpt', 'mcscf', 'md', 'mex', 'mgc', 'mofrz', 'molgrf', 'mopac', 'morokm', 'mp2', 'mp2res', 'mrmp', 'newcav', 'nmr', 'optfmo', 'optrst', 'ormas', 'pcm', 'pcmgrd', 'pcmitr', 'pdc', 'pdet', 'points', 'prtefp', 'qmefp', 'radial', 'raman', 'rdf', 'relwfn', 'remdet', 'rimp2', 'scf', 'scfmi', 'scrf', 'sodet', 'statpt', 'stone', 'subcor', 'subscf', 'surf', 'svp', 'svpirf', 'system', 'tddft', 'tdhf', 'tdhfx', 'tescav', 'trans', 'transt', 'trfdm2', 'trudge', 'truncn', 'trurst', 'vec', 'vec1', 'vec2', 'vib', 'vib2', 'vibscf', 'vscf', 'zmat'}

key_groups = {'basis', 'cidrt', 'contrl', 'det', 'dft', 'drt', 'guess', 'gugdia', 'mcscf', 'scf', 'system'}

card_groups = {}

formatted_groups = {}

keyspec_groups = basis                 type                   cidrt                 type                   contrl                type                   det                   type                   dft                   type                   drt                   type                   guess                 type                   gugdia                type                   mcscf                 type                   scf                   type                   system                type                

keyspec_group_order = ['contrl', 'system', 'basis', 'scf', 'dft', 'guess', 'det', 'drt', 'cidrt', 'mcscf', 'gugdia']

all_keywords = {'acavo', 'acurcy', 'aimpac', 'alpha', 'analys', 'auxfun', 'baltyp', 'basnam', 'beta', 'canonc', 'casdii', 'cashft', 'casino', 'cctyp', 'chf', 'cicoef', 'cimtyp', 'cistep', 'cityp', 'clobbr', 'cmp2', 'conv', 'coord', 'corefl', 'couple', 'cuhf', 'cvgtol', 'damp', 'dc', 'dcabc', 'dcalp', 'dcchg', 'dcs6', 'dcs8', 'dcsr', 'dem', 'demcut', 'dfttyp', 'diabat', 'diffs', 'diffsp', 'diis', 'dirscf', 'dmpcut', 'dropc', 'dwparm', 'ecp', 'ekt', 'engtol', 'eref', 'ethrsh', 'etollz', 'exetyp', 'extfil', 'extrap', 'f', 'fcore', 'fdiff', 'finci', 'focas', 'foci', 'fors', 'friend', 'fullnr', 'gbasis', 'geom', 'grdtyp', 'group', 'gthre', 'guess', 'icharg', 'icut', 'idcver', 'idwref', 'iexcit', 'insorb', 'intact', 'inttyp', 'iorder', 'iosmp', 'irest', 'iroot', 'irreps', 'iskprp', 'ispher', 'itermx', 'itol', 'jacobi', 'jans', 'jorder', 'kappa', 'kdiag', 'kprint', 'kproj', 'lambda', 'lc', 'linser', 'local', 'locopt', 'lrdflg', 'maxdia', 'maxdii', 'maxham', 'maxit', 'maxvt', 'mcfmo', 'memddi', 'memory', 'method', 'micit', 'mix', 'mltint', 'modio', 'mofrz', 'molplt', 'mom', 'mplevl', 'mu', 'mult', 'mvoq', 'mwords', 'mxneme', 'mxnint', 'mxseq2', 'mxseq3', 'mxxpan', 'nact', 'nalp', 'naos', 'nbos', 'nco', 'ncore', 'ndfunc', 'ndoc', 'nels', 'next', 'nextra', 'nfflvl', 'nffunc', 'nflgdm', 'nfzc', 'nfzv', 'ngauss', 'nhgss', 'nhomo', 'nimprv', 'nleb', 'nleb0', 'nlumo', 'nmcc', 'no', 'noconv', 'nodext', 'nofo', 'noirr', 'norb', 'norder', 'normf', 'normp', 'norot', 'nosym', 'npair', 'npflg', 'npfunc', 'nphi', 'nphi0', 'npreo', 'nprint', 'nprt', 'npunch', 'nrad', 'nrad0', 'nref', 'nrmcas', 'nselct', 'nseto', 'nstate', 'nstgss', 'nthe', 'nthe0', 'numgrd', 'nval', 'nword', 'nzvar', 'pacavo', 'parall', 'pltorb', 'polar', 'pp', 'prcoef', 'prpair', 'prpol', 'prtmo', 'prttol', 'punmo', 'pures', 'purify', 'qmttol', 'quad', 'qudthr', 'relwfn', 'rstrct', 'runtyp', 'rzero', 'saflg', 'scalf', 'scftyp', 'selthr', 'sg1', 'shift', 'soci', 'sogtol', 'soscf', 'split2', 'split3', 'stsym', 'swdiis', 'switch', 'swoff', 'symden', 'sz', 'tddft', 'three', 'thresh', 'timlim', 'tole', 'tolz', 'uhfchk', 'uhfnos', 'units', 'vbtyp', 'vtconv', 'vtscal', 'vvos', 'wstate'}

group_keyword_overlap = {'damp', 'diabat', 'ecp', 'guess', 'local', 'mofrz', 'relwfn', 'tddft'}

all_names = {'acavo', 'acurcy', 'adddet', 'aimpac', 'alpdr', 'alpha', 'analys', 'auxbas', 'auxfun', 'baltyp', 'basis', 'basnam', 'beta', 'canonc', 'casci', 'casdii', 'cashft', 'casino', 'ccinp', 'ccres', 'cctyp', 'cedata', 'ceeis', 'chf', 'cicoef', 'cidet', 'cidrt', 'cigen', 'ciinp', 'cimatm', 'cimfrg', 'ciminp', 'cimtyp', 'cis', 'cisort', 'cistep', 'cisvec', 'cityp', 'clobbr', 'cmp2', 'comp', 'conicl', 'contrl', 'conv', 'coord', 'corefl', 'cosgms', 'couple', 'cphf', 'cpmchf', 'cuhf', 'cvgtol', 'damp', 'dampgs', 'dandc', 'data', 'dc', 'dcabc', 'dcalp', 'dcchg', 'dccorr', 'dcs6', 'dcs8', 'dcsr', 'dem', 'demcut', 'det', 'det1', 'det2', 'detpt', 'dft', 'dfttyp', 'diabat', 'diffs', 'diffsp', 'diis', 'dipdr', 'dirscf', 'disbs', 'disrep', 'dmpcut', 'drc', 'dropc', 'drt', 'drt1', 'drt2', 'dwparm', 'ecp', 'efield', 'efrag', 'ekt', 'eldens', 'elfldg', 'elg', 'elmom', 'elpot', 'engtol', 'eominp', 'eqgeom', 'eref', 'ethrsh', 'etollz', 'ewald', 'excorr', 'exetyp', 'extfil', 'extrap', 'f', 'fcore', 'fdiff', 'ffcalc', 'ffdata', 'ffpdb', 'finci', 'fmm', 'fmo', 'fmobnd', 'fmoend', 'fmoenm', 'fmohyb', 'fmoprp', 'fmoxyz', 'focas', 'foci', 'force', 'fors', 'fragname', 'frgrpl', 'friend', 'fullnr', 'gamma', 'gbasis', 'gcilst', 'gddi', 'gen', 'geom', 'globop', 'glowt', 'gmcpt', 'grad', 'gradex', 'grdtyp', 'grid', 'group', 'gthre', 'guess', 'gugdia', 'gugdm', 'gugdm2', 'gugem', 'hess', 'hess2', 'hlowt', 'icharg', 'icut', 'idcver', 'idwref', 'iefpcm', 'iexcit', 'insorb', 'intact', 'intgrl', 'inttyp', 'iorder', 'iosmp', 'irc', 'irest', 'iroot', 'irreps', 'iskprp', 'ispher', 'itermx', 'itol', 'ivoorb', 'jacobi', 'jans', 'jorder', 'kappa', 'kdiag', 'kprint', 'kproj', 'lagran', 'lambda', 'lc', 'libe', 'linser', 'lmoeda', 'local', 'locopt', 'lrdflg', 'makefp', 'mass', 'maxdia', 'maxdii', 'maxham', 'maxit', 'maxvt', 'mcfmo', 'mcp', 'mcpcav', 'mcqdpt', 'mcscf', 'md', 'memddi', 'memory', 'method', 'mex', 'mgc', 'micit', 'mix', 'mltint', 'modio', 'mofrz', 'molgrf', 'molplt', 'mom', 'mopac', 'morokm', 'mp2', 'mp2res', 'mplevl', 'mrmp', 'mu', 'mult', 'mvoq', 'mwords', 'mxneme', 'mxnint', 'mxseq2', 'mxseq3', 'mxxpan', 'nact', 'nalp', 'naos', 'nbos', 'nco', 'ncore', 'ndfunc', 'ndoc', 'nels', 'newcav', 'next', 'nextra', 'nfflvl', 'nffunc', 'nflgdm', 'nfzc', 'nfzv', 'ngauss', 'nhgss', 'nhomo', 'nimprv', 'nleb', 'nleb0', 'nlumo', 'nmcc', 'nmr', 'no', 'noconv', 'nodext', 'nofo', 'noirr', 'norb', 'norder', 'normf', 'normp', 'norot', 'nosym', 'npair', 'npflg', 'npfunc', 'nphi', 'nphi0', 'npreo', 'nprint', 'nprt', 'npunch', 'nrad', 'nrad0', 'nref', 'nrmcas', 'nselct', 'nseto', 'nstate', 'nstgss', 'nthe', 'nthe0', 'numgrd', 'nval', 'nword', 'nzvar', 'optfmo', 'optrst', 'ormas', 'pacavo', 'parall', 'pcm', 'pcmgrd', 'pcmitr', 'pdc', 'pdet', 'pltorb', 'points', 'polar', 'pp', 'prcoef', 'prpair', 'prpol', 'prtefp', 'prtmo', 'prttol', 'punmo', 'pures', 'purify', 'qmefp', 'qmttol', 'quad', 'qudthr', 'radial', 'raman', 'rdf', 'relwfn', 'remdet', 'rimp2', 'rstrct', 'runtyp', 'rzero', 'saflg', 'scalf', 'scf', 'scfmi', 'scftyp', 'scrf', 'selthr', 'sg1', 'shift', 'soci', 'sodet', 'sogtol', 'soscf', 'split2', 'split3', 'statpt', 'stone', 'stsym', 'subcor', 'subscf', 'surf', 'svp', 'svpirf', 'swdiis', 'switch', 'swoff', 'symden', 'system', 'sz', 'tddft', 'tdhf', 'tdhfx', 'tescav', 'three', 'thresh', 'timlim', 'tole', 'tolz', 'trans', 'transt', 'trfdm2', 'trudge', 'truncn', 'trurst', 'uhfchk', 'uhfnos', 'units', 'vbtyp', 'vec', 'vec1', 'vec2', 'vib', 'vib2', 'vibscf', 'vscf', 'vtconv', 'vtscal', 'vvos', 'wstate', 'zmat'}

group_aliases = gamess_adddet         str                    gamess_alpdr          str                    gamess_auxbas         str                    gamess_basis          str                    gamess_casci          str                    gamess_ccinp          str                    gamess_ccres          str                    gamess_cedata         str                    gamess_ceeis          str                    gamess_cidet          str                    gamess_cidrt          str                    gamess_cigen          str                    gamess_ciinp          str                    gamess_cimatm         str                    gamess_cimfrg         str                    gamess_ciminp         str                    gamess_cis            str                    gamess_cisort         str                    gamess_cisvec         str                    gamess_comp           str                    gamess_conicl         str                    gamess_contrl         str                    gamess_cosgms         str                    gamess_cphf           str                    gamess_cpmchf         str                    gamess_damp           str                    gamess_dampgs         str                    gamess_dandc          str                    gamess_data           str                    gamess_dccorr         str                    gamess_det            str                    gamess_det1           str                    gamess_det2           str                    gamess_detpt          str                    gamess_dft            str                    gamess_diabat         str                    gamess_dipdr          str                    gamess_disbs          str                    gamess_disrep         str                    gamess_drc            str                    gamess_drt            str                    gamess_drt1           str                    gamess_drt2           str                    gamess_ecp            str                    gamess_efield         str                    gamess_efrag          str                    gamess_eldens         str                    gamess_elfldg         str                    gamess_elg            str                    gamess_elmom          str                    gamess_elpot          str                    gamess_eominp         str                    gamess_eqgeom         str                    gamess_ewald          str                    gamess_excorr         str                    gamess_ffcalc         str                    gamess_ffdata         str                    gamess_ffpdb          str                    gamess_fmm            str                    gamess_fmo            str                    gamess_fmobnd         str                    gamess_fmoend         str                    gamess_fmoenm         str                    gamess_fmohyb         str                    gamess_fmoprp         str                    gamess_fmoxyz         str                    gamess_force          str                    gamess_fragname       str                    gamess_frgrpl         str                    gamess_gamma          str                    gamess_gcilst         str                    gamess_gddi           str                    gamess_gen            str                    gamess_globop         str                    gamess_glowt          str                    gamess_gmcpt          str                    gamess_grad           str                    gamess_gradex         str                    gamess_grid           str                    gamess_guess          str                    gamess_gugdia         str                    gamess_gugdm          str                    gamess_gugdm2         str                    gamess_gugem          str                    gamess_hess           str                    gamess_hess2          str                    gamess_hlowt          str                    gamess_iefpcm         str                    gamess_intgrl         str                    gamess_irc            str                    gamess_ivoorb         str                    gamess_lagran         str                    gamess_libe           str                    gamess_lmoeda         str                    gamess_local          str                    gamess_makefp         str                    gamess_mass           str                    gamess_mcp            str                    gamess_mcpcav         str                    gamess_mcqdpt         str                    gamess_mcscf          str                    gamess_md             str                    gamess_mex            str                    gamess_mgc            str                    gamess_mofrz          str                    gamess_molgrf         str                    gamess_mopac          str                    gamess_morokm         str                    gamess_mp2            str                    gamess_mp2res         str                    gamess_mrmp           str                    gamess_newcav         str                    gamess_nmr            str                    gamess_optfmo         str                    gamess_optrst         str                    gamess_ormas          str                    gamess_pcm            str                    gamess_pcmgrd         str                    gamess_pcmitr         str                    gamess_pdc            str                    gamess_pdet           str                    gamess_points         str                    gamess_prtefp         str                    gamess_qmefp          str                    gamess_radial         str                    gamess_raman          str                    gamess_rdf            str                    gamess_relwfn         str                    gamess_remdet         str                    gamess_rimp2          str                    gamess_scf            str                    gamess_scfmi          str                    gamess_scrf           str                    gamess_sodet          str                    gamess_statpt         str                    gamess_stone          str                    gamess_subcor         str                    gamess_subscf         str                    gamess_surf           str                    gamess_svp            str                    gamess_svpirf         str                    gamess_system         str                    gamess_tddft          str                    gamess_tdhf           str                    gamess_tdhfx          str                    gamess_tescav         str                    gamess_trans          str                    gamess_transt         str                    gamess_trfdm2         str                    gamess_trudge         str                    gamess_truncn         str                    gamess_trurst         str                    gamess_vec            str                    gamess_vec1           str                    gamess_vec2           str                    gamess_vib            str                    gamess_vib2           str                    gamess_vibscf         str                    gamess_vscf           str                    gamess_zmat           str                 

all_group_aliases = {'adddet', 'alpdr', 'auxbas', 'basis', 'casci', 'ccinp', 'ccres', 'cedata', 'ceeis', 'cidet', 'cidrt', 'cigen', 'ciinp', 'cimatm', 'cimfrg', 'ciminp', 'cis', 'cisort', 'cisvec', 'comp', 'conicl', 'contrl', 'cosgms', 'cphf', 'cpmchf', 'damp', 'dampgs', 'dandc', 'data', 'dccorr', 'det', 'det1', 'det2', 'detpt', 'dft', 'diabat', 'dipdr', 'disbs', 'disrep', 'drc', 'drt', 'drt1', 'drt2', 'ecp', 'efield', 'efrag', 'eldens', 'elfldg', 'elg', 'elmom', 'elpot', 'eominp', 'eqgeom', 'ewald', 'excorr', 'ffcalc', 'ffdata', 'ffpdb', 'fmm', 'fmo', 'fmobnd', 'fmoend', 'fmoenm', 'fmohyb', 'fmoprp', 'fmoxyz', 'force', 'fragname', 'frgrpl', 'gamess_adddet', 'gamess_alpdr', 'gamess_auxbas', 'gamess_basis', 'gamess_casci', 'gamess_ccinp', 'gamess_ccres', 'gamess_cedata', 'gamess_ceeis', 'gamess_cidet', 'gamess_cidrt', 'gamess_cigen', 'gamess_ciinp', 'gamess_cimatm', 'gamess_cimfrg', 'gamess_ciminp', 'gamess_cis', 'gamess_cisort', 'gamess_cisvec', 'gamess_comp', 'gamess_conicl', 'gamess_contrl', 'gamess_cosgms', 'gamess_cphf', 'gamess_cpmchf', 'gamess_damp', 'gamess_dampgs', 'gamess_dandc', 'gamess_data', 'gamess_dccorr', 'gamess_det', 'gamess_det1', 'gamess_det2', 'gamess_detpt', 'gamess_dft', 'gamess_diabat', 'gamess_dipdr', 'gamess_disbs', 'gamess_disrep', 'gamess_drc', 'gamess_drt', 'gamess_drt1', 'gamess_drt2', 'gamess_ecp', 'gamess_efield', 'gamess_efrag', 'gamess_eldens', 'gamess_elfldg', 'gamess_elg', 'gamess_elmom', 'gamess_elpot', 'gamess_eominp', 'gamess_eqgeom', 'gamess_ewald', 'gamess_excorr', 'gamess_ffcalc', 'gamess_ffdata', 'gamess_ffpdb', 'gamess_fmm', 'gamess_fmo', 'gamess_fmobnd', 'gamess_fmoend', 'gamess_fmoenm', 'gamess_fmohyb', 'gamess_fmoprp', 'gamess_fmoxyz', 'gamess_force', 'gamess_fragname', 'gamess_frgrpl', 'gamess_gamma', 'gamess_gcilst', 'gamess_gddi', 'gamess_gen', 'gamess_globop', 'gamess_glowt', 'gamess_gmcpt', 'gamess_grad', 'gamess_gradex', 'gamess_grid', 'gamess_guess', 'gamess_gugdia', 'gamess_gugdm', 'gamess_gugdm2', 'gamess_gugem', 'gamess_hess', 'gamess_hess2', 'gamess_hlowt', 'gamess_iefpcm', 'gamess_intgrl', 'gamess_irc', 'gamess_ivoorb', 'gamess_lagran', 'gamess_libe', 'gamess_lmoeda', 'gamess_local', 'gamess_makefp', 'gamess_mass', 'gamess_mcp', 'gamess_mcpcav', 'gamess_mcqdpt', 'gamess_mcscf', 'gamess_md', 'gamess_mex', 'gamess_mgc', 'gamess_mofrz', 'gamess_molgrf', 'gamess_mopac', 'gamess_morokm', 'gamess_mp2', 'gamess_mp2res', 'gamess_mrmp', 'gamess_newcav', 'gamess_nmr', 'gamess_optfmo', 'gamess_optrst', 'gamess_ormas', 'gamess_pcm', 'gamess_pcmgrd', 'gamess_pcmitr', 'gamess_pdc', 'gamess_pdet', 'gamess_points', 'gamess_prtefp', 'gamess_qmefp', 'gamess_radial', 'gamess_raman', 'gamess_rdf', 'gamess_relwfn', 'gamess_remdet', 'gamess_rimp2', 'gamess_scf', 'gamess_scfmi', 'gamess_scrf', 'gamess_sodet', 'gamess_statpt', 'gamess_stone', 'gamess_subcor', 'gamess_subscf', 'gamess_surf', 'gamess_svp', 'gamess_svpirf', 'gamess_system', 'gamess_tddft', 'gamess_tdhf', 'gamess_tdhfx', 'gamess_tescav', 'gamess_trans', 'gamess_transt', 'gamess_trfdm2', 'gamess_trudge', 'gamess_truncn', 'gamess_trurst', 'gamess_vec', 'gamess_vec1', 'gamess_vec2', 'gamess_vib', 'gamess_vib2', 'gamess_vibscf', 'gamess_vscf', 'gamess_zmat', 'gamma', 'gcilst', 'gddi', 'gen', 'globop', 'glowt', 'gmcpt', 'grad', 'gradex', 'grid', 'guess', 'gugdia', 'gugdm', 'gugdm2', 'gugem', 'hess', 'hess2', 'hlowt', 'iefpcm', 'intgrl', 'irc', 'ivoorb', 'lagran', 'libe', 'lmoeda', 'local', 'makefp', 'mass', 'mcp', 'mcpcav', 'mcqdpt', 'mcscf', 'md', 'mex', 'mgc', 'mofrz', 'molgrf', 'mopac', 'morokm', 'mp2', 'mp2res', 'mrmp', 'newcav', 'nmr', 'optfmo', 'optrst', 'ormas', 'pcm', 'pcmgrd', 'pcmitr', 'pdc', 'pdet', 'points', 'prtefp', 'qmefp', 'radial', 'raman', 'rdf', 'relwfn', 'remdet', 'rimp2', 'scf', 'scfmi', 'scrf', 'sodet', 'statpt', 'stone', 'subcor', 'subscf', 'surf', 'svp', 'svpirf', 'system', 'tddft', 'tdhf', 'tdhfx', 'tescav', 'trans', 'transt', 'trfdm2', 'trudge', 'truncn', 'trurst', 'vec', 'vec1', 'vec2', 'vib', 'vib2', 'vibscf', 'vscf', 'zmat'}

all_name_aliases = {'acavo', 'acurcy', 'adddet', 'aimpac', 'alpdr', 'alpha', 'analys', 'auxbas', 'auxfun', 'baltyp', 'basis', 'basnam', 'beta', 'canonc', 'casci', 'casdii', 'cashft', 'casino', 'ccinp', 'ccres', 'cctyp', 'cedata', 'ceeis', 'chf', 'cicoef', 'cidet', 'cidrt', 'cigen', 'ciinp', 'cimatm', 'cimfrg', 'ciminp', 'cimtyp', 'cis', 'cisort', 'cistep', 'cisvec', 'cityp', 'clobbr', 'cmp2', 'comp', 'conicl', 'contrl', 'conv', 'coord', 'corefl', 'cosgms', 'couple', 'cphf', 'cpmchf', 'cuhf', 'cvgtol', 'damp', 'dampgs', 'dandc', 'data', 'dc', 'dcabc', 'dcalp', 'dcchg', 'dccorr', 'dcs6', 'dcs8', 'dcsr', 'dem', 'demcut', 'det', 'det1', 'det2', 'detpt', 'dft', 'dfttyp', 'diabat', 'diffs', 'diffsp', 'diis', 'dipdr', 'dirscf', 'disbs', 'disrep', 'dmpcut', 'drc', 'dropc', 'drt', 'drt1', 'drt2', 'dwparm', 'ecp', 'efield', 'efrag', 'ekt', 'eldens', 'elfldg', 'elg', 'elmom', 'elpot', 'engtol', 'eominp', 'eqgeom', 'eref', 'ethrsh', 'etollz', 'ewald', 'excorr', 'exetyp', 'extfil', 'extrap', 'f', 'fcore', 'fdiff', 'ffcalc', 'ffdata', 'ffpdb', 'finci', 'fmm', 'fmo', 'fmobnd', 'fmoend', 'fmoenm', 'fmohyb', 'fmoprp', 'fmoxyz', 'focas', 'foci', 'force', 'fors', 'fragname', 'frgrpl', 'friend', 'fullnr', 'gamess_adddet', 'gamess_alpdr', 'gamess_auxbas', 'gamess_basis', 'gamess_casci', 'gamess_ccinp', 'gamess_ccres', 'gamess_cedata', 'gamess_ceeis', 'gamess_cidet', 'gamess_cidrt', 'gamess_cigen', 'gamess_ciinp', 'gamess_cimatm', 'gamess_cimfrg', 'gamess_ciminp', 'gamess_cis', 'gamess_cisort', 'gamess_cisvec', 'gamess_comp', 'gamess_conicl', 'gamess_contrl', 'gamess_cosgms', 'gamess_cphf', 'gamess_cpmchf', 'gamess_damp', 'gamess_dampgs', 'gamess_dandc', 'gamess_data', 'gamess_dccorr', 'gamess_det', 'gamess_det1', 'gamess_det2', 'gamess_detpt', 'gamess_dft', 'gamess_diabat', 'gamess_dipdr', 'gamess_disbs', 'gamess_disrep', 'gamess_drc', 'gamess_drt', 'gamess_drt1', 'gamess_drt2', 'gamess_ecp', 'gamess_efield', 'gamess_efrag', 'gamess_eldens', 'gamess_elfldg', 'gamess_elg', 'gamess_elmom', 'gamess_elpot', 'gamess_eominp', 'gamess_eqgeom', 'gamess_ewald', 'gamess_excorr', 'gamess_ffcalc', 'gamess_ffdata', 'gamess_ffpdb', 'gamess_fmm', 'gamess_fmo', 'gamess_fmobnd', 'gamess_fmoend', 'gamess_fmoenm', 'gamess_fmohyb', 'gamess_fmoprp', 'gamess_fmoxyz', 'gamess_force', 'gamess_fragname', 'gamess_frgrpl', 'gamess_gamma', 'gamess_gcilst', 'gamess_gddi', 'gamess_gen', 'gamess_globop', 'gamess_glowt', 'gamess_gmcpt', 'gamess_grad', 'gamess_gradex', 'gamess_grid', 'gamess_guess', 'gamess_gugdia', 'gamess_gugdm', 'gamess_gugdm2', 'gamess_gugem', 'gamess_hess', 'gamess_hess2', 'gamess_hlowt', 'gamess_iefpcm', 'gamess_intgrl', 'gamess_irc', 'gamess_ivoorb', 'gamess_lagran', 'gamess_libe', 'gamess_lmoeda', 'gamess_local', 'gamess_makefp', 'gamess_mass', 'gamess_mcp', 'gamess_mcpcav', 'gamess_mcqdpt', 'gamess_mcscf', 'gamess_md', 'gamess_mex', 'gamess_mgc', 'gamess_mofrz', 'gamess_molgrf', 'gamess_mopac', 'gamess_morokm', 'gamess_mp2', 'gamess_mp2res', 'gamess_mrmp', 'gamess_newcav', 'gamess_nmr', 'gamess_optfmo', 'gamess_optrst', 'gamess_ormas', 'gamess_pcm', 'gamess_pcmgrd', 'gamess_pcmitr', 'gamess_pdc', 'gamess_pdet', 'gamess_points', 'gamess_prtefp', 'gamess_qmefp', 'gamess_radial', 'gamess_raman', 'gamess_rdf', 'gamess_relwfn', 'gamess_remdet', 'gamess_rimp2', 'gamess_scf', 'gamess_scfmi', 'gamess_scrf', 'gamess_sodet', 'gamess_statpt', 'gamess_stone', 'gamess_subcor', 'gamess_subscf', 'gamess_surf', 'gamess_svp', 'gamess_svpirf', 'gamess_system', 'gamess_tddft', 'gamess_tdhf', 'gamess_tdhfx', 'gamess_tescav', 'gamess_trans', 'gamess_transt', 'gamess_trfdm2', 'gamess_trudge', 'gamess_truncn', 'gamess_trurst', 'gamess_vec', 'gamess_vec1', 'gamess_vec2', 'gamess_vib', 'gamess_vib2', 'gamess_vibscf', 'gamess_vscf', 'gamess_zmat', 'gamma', 'gbasis', 'gcilst', 'gddi', 'gen', 'geom', 'globop', 'glowt', 'gmcpt', 'grad', 'gradex', 'grdtyp', 'grid', 'group', 'gthre', 'guess', 'gugdia', 'gugdm', 'gugdm2', 'gugem', 'hess', 'hess2', 'hlowt', 'icharg', 'icut', 'idcver', 'idwref', 'iefpcm', 'iexcit', 'insorb', 'intact', 'intgrl', 'inttyp', 'iorder', 'iosmp', 'irc', 'irest', 'iroot', 'irreps', 'iskprp', 'ispher', 'itermx', 'itol', 'ivoorb', 'jacobi', 'jans', 'jorder', 'kappa', 'kdiag', 'kprint', 'kproj', 'lagran', 'lambda', 'lc', 'libe', 'linser', 'lmoeda', 'local', 'locopt', 'lrdflg', 'makefp', 'mass', 'maxdia', 'maxdii', 'maxham', 'maxit', 'maxvt', 'mcfmo', 'mcp', 'mcpcav', 'mcqdpt', 'mcscf', 'md', 'memddi', 'memory', 'method', 'mex', 'mgc', 'micit', 'mix', 'mltint', 'modio', 'mofrz', 'molgrf', 'molplt', 'mom', 'mopac', 'morokm', 'mp2', 'mp2res', 'mplevl', 'mrmp', 'mu', 'mult', 'mvoq', 'mwords', 'mxneme', 'mxnint', 'mxseq2', 'mxseq3', 'mxxpan', 'nact', 'nalp', 'naos', 'nbos', 'nco', 'ncore', 'ndfunc', 'ndoc', 'nels', 'newcav', 'next', 'nextra', 'nfflvl', 'nffunc', 'nflgdm', 'nfzc', 'nfzv', 'ngauss', 'nhgss', 'nhomo', 'nimprv', 'nleb', 'nleb0', 'nlumo', 'nmcc', 'nmr', 'no', 'noconv', 'nodext', 'nofo', 'noirr', 'norb', 'norder', 'normf', 'normp', 'norot', 'nosym', 'npair', 'npflg', 'npfunc', 'nphi', 'nphi0', 'npreo', 'nprint', 'nprt', 'npunch', 'nrad', 'nrad0', 'nref', 'nrmcas', 'nselct', 'nseto', 'nstate', 'nstgss', 'nthe', 'nthe0', 'numgrd', 'nval', 'nword', 'nzvar', 'optfmo', 'optrst', 'ormas', 'pacavo', 'parall', 'pcm', 'pcmgrd', 'pcmitr', 'pdc', 'pdet', 'pltorb', 'points', 'polar', 'pp', 'prcoef', 'prpair', 'prpol', 'prtefp', 'prtmo', 'prttol', 'punmo', 'pures', 'purify', 'qmefp', 'qmttol', 'quad', 'qudthr', 'radial', 'raman', 'rdf', 'relwfn', 'remdet', 'rimp2', 'rstrct', 'runtyp', 'rzero', 'saflg', 'scalf', 'scf', 'scfmi', 'scftyp', 'scrf', 'selthr', 'sg1', 'shift', 'soci', 'sodet', 'sogtol', 'soscf', 'split2', 'split3', 'statpt', 'stone', 'stsym', 'subcor', 'subscf', 'surf', 'svp', 'svpirf', 'swdiis', 'switch', 'swoff', 'symden', 'system', 'sz', 'tddft', 'tdhf', 'tdhfx', 'tescav', 'three', 'thresh', 'timlim', 'tole', 'tolz', 'trans', 'transt', 'trfdm2', 'trudge', 'truncn', 'trurst', 'uhfchk', 'uhfnos', 'units', 'vbtyp', 'vec', 'vec1', 'vec2', 'vib', 'vib2', 'vibscf', 'vscf', 'vtconv', 'vtscal', 'vvos', 'wstate', 'zmat'}

file_units = AABB41                int                    AOINTS                int                    BBAA42                int                    BBBB43                int                    CASINTS               int                    CCDIIS                int                    CCINTS                int                    CCQUADS               int                    CCREST                int                    CCT1AMP               int                    CCT2AMP               int                    CCT3AMP               int                    CCVE                  int                    CCVM                  int                    CIINTS                int                    CIVECTR               int                    CSFSAVE               int                    DAFL30                int                    DASORT                int                    DCPHFH2               int                    DFTGRID               int                    DFTINTS               int                    DICTNRY               int                    DRTFILE               int                    EFMOF                 int                    EFMOI                 int                    EFPIND                int                    EOMDG12               int                    EOMHC1                int                    EOMHC2                int                    EOMHHHH               int                    EOMHL1                int                    EOMHL2                int                    EOMLVEC               int                    EOMPPPP               int                    EOMRAMP               int                    EOMRTMP               int                    EOMSTAR               int                    EOMVEC1               int                    EOMVEC2               int                    EOMVL1                int                    EOMVL2                int                    FOCKDER               int                    HESSIAN               int                    INPUT                 int                    JKFILE                int                    MCQD50                int                    MCQD51                int                    MCQD52                int                    MCQD53                int                    MCQD54                int                    MCQD55                int                    MCQD56                int                    MCQD57                int                    MCQD58                int                    MCQD59                int                    MCQD60                int                    MCQD61                int                    MCQD62                int                    MCQD63                int                    MCQD64                int                    MLTPL                 int                    MLTPLT                int                    MMCIITR               int                    MMCIVC1               int                    MMCIVEC               int                    MMHPP                 int                    MMPP                  int                    MOINTS                int                    NMRINT1               int                    ORDINT                int                    OUTPUT                int                    PCMDATA               int                    PCMINTS               int                    PUNCH                 int                    QUADSVO               int                    REMD                  int                    RESTART               int                    SOCCDAT               int                    TRAJECT               int                    WORK15                int                    WORK16                int                    WORK19                int                 

read_text(contents, filepath=None)

process_line(ls)

write_text(filepath=None)

incorporate_system(system)

g

alias of BasisGroup

gname = 'hess2'

nexus.gamess_input.generate_gamess_input(**kwargs)

nexus.gamess_input.generate_any_gamess_input(**kwargs)

nexus.gamess_input.check_keyspec_groups()