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

copy()
enter(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])	Write text to standard output.
save([filepath])

analyze
analyze_log
analyze_punch
clear
error
get_output
items
keys
leave
load
mem_usage
read_ao_populations
read_energy_components
read_orbitals
update
values
warn

lset_full = 'spdfg'

lxyz = d                     frozenset              f                     frozenset              g                     frozenset              p                     frozenset              s                     frozenset           

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 = 'zzzz'

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