GAMESS Analyzer

nexus.gamess_analyzer.assign_value(host, dest, file, string)

class nexus.gamess_analyzer.GamessAnalyzer(arg0=None, prefix=None, analyze=False, exit=False, **outfilenames)

Bases: SimulationAnalyzer

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
analyze
analyze_log
analyze_punch
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
get
get_optional
get_output
get_path
get_required
inverse
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_ao_populations
read_energy_components
read_orbitals
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_splash

lset_full = 'spdfg'

lxyz = d                     set                    f                     set                    g                     set                    p                     set                    s                     set                 

lxyz_reverse = s                     str                    x                     str                    xx                    str                    xxx                   str                    xxxx                  str                    xxxy                  str                    xxxz                  str                    xxy                   str                    xxyy                  str                    xxyz                  str                    xxz                   str                    xxzz                  str                    xy                    str                    xyz                   str                    xz                    str                    y                     str                    yy                    str                    yyx                   str                    yyxz                  str                    yyy                   str                    yyyx                  str                    yyyy                  str                    yyyz                  str                    yyz                   str                    yyzz                  str                    yz                    str                    z                     str                    zz                    str                    zzx                   str                    zzxy                  str                    zzy                   str                    zzz                   str                    zzzx                  str                    zzzy                  str                    zzzz                  str                 

analyze()

get_output(filetag)

analyze_log()

read_energy_components(log, energy)

read_orbitals(log, orbs, spec, header)

read_ao_populations(log, ao_populations)

analyze_punch()

l = 'g'

xyz = 'yyyx'

xyzs = {'xxxx', 'xxxy', 'xxxz', 'xxyy', 'xxyz', 'xxzz', 'yyxz', 'yyyx', 'yyyy', 'yyyz', 'yyzz', 'zzxy', 'zzzx', 'zzzy', 'zzzz'}