tcutility.results

Overview

The tcutility.results package allows you to easily retrieve information and results from a calculation performed using AMS, ORCA or CREST. This includes results and settings from AMS as well as the calculation engine used (e.g. ADF, BAND, DFTB, …). Recommended usage is to use the read function to read the information. One can also access specific information by calling one the functions in the submodules below. Information will be given as Result objects and can be used just like a dict.

>>> import TCutility.results
>>> calc_dir = '../../test/fixtures/ethanol'
>>> info = TCutility.results.read(calc_dir)
>>> info.engine
adf
>>> info.ams_version.full
2022.103 r104886 (2022-06-17)
>>> info.adf.symmetry
{'group': 'C(S)', 'labels': ['AA', 'AAA']}
>>> info.properties.energy.orbint
{'AA': -2738.644830445246,
'AAA': -1056.9706925183411,
'total': -3795.615522963587}
>>> info.properties.vibrations.number_of_imag_modes
0

Available keys present in the Result object

After reading a calculation, different keys may be present in the Result object depending on the engine used. Think of reading an adf calculation, or an orca calculation. Below you can find a list of keys that are present in the Result object for each type of calculation.

ADF calculation

files.root
files.log
files.err
files.out
files.adf.rkf
files.ams.rkf
engine
input.Task
input.properties.NormalModes
input.system.atoms
input.system.bondorders
input.adf.basis.Type
input.adf.basis.Core
input.adf.xc.GGA
input.adf.NumericalQuality
job_id
ams_version.full
ams_version.major
ams_version.minor
ams_version.micro
ams_version.date
timing.cpu
timing.sys
timing.total
status.fatal
status.name
status.code
status.reasons
is_multijob
molecule.number_of_atoms
molecule.atom_numbers
molecule.atom_symbols
molecule.atom_masses
molecule.input
molecule.output
molecule.frag_indices
molecule.mol_charge
history.number_of_entries
history.coords
history.energy
history.gradients
history.maxgrad
history.rmsgrad
history.maxstep
history.rmsstep
history.molecule
pes
adf.task
adf.relativistic
adf.relativistic_type
adf.unrestricted_mos
adf.unrestricted_sfos
adf.symmetry.group
adf.symmetry.labels
adf.used_regions
adf.charge
adf.spin_polarization
adf.multiplicity
properties.energy.bond
properties.energy.elstat.total
properties.energy.orbint.total
properties.energy.orbint.correction
properties.energy.orbint.AA
properties.energy.orbint.AAA
properties.energy.pauli.total
properties.energy.dispersion
properties.energy.gibbs
properties.energy.enthalpy
properties.energy.nuclear_internal
properties.vibrations.number_of_modes
properties.vibrations.frequencies
properties.vibrations.intensities
properties.vibrations.number_of_imag_modes
properties.vibrations.character
properties.vibrations.modes
properties.vdd.charges
properties.s2_expected
properties.s2
properties.spin_contamination
level.xc.functional
level.xc.category
level.xc.dispersion
level.xc.empirical_scaling
level.xc.summary
level.basis.type
level.basis.core
level.quality
level.summary