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data
data
 
 
README.md
README.md
 
 
__init__.py
__init__.py
 
 
benchmark.py
benchmark.py
 
 
requirements.txt
requirements.txt
 
 
test_1d_pes.py
test_1d_pes.py
 
 
test_2d_pes.py
test_2d_pes.py
 
 
test_atoms.py
test_atoms.py
 
 
test_attack.py
test_attack.py
 
 
test_bond_assignment.py
test_bond_assignment.py
 
 
test_bond_rearrangement.py
test_bond_rearrangement.py
 
 
test_cached_property.py
test_cached_property.py
 
 
test_calculation.py
test_calculation.py
 
 
test_comp_methods.py
test_comp_methods.py
 
 
test_complex.py
test_complex.py
 
 
test_conf_gen.py
test_conf_gen.py
 
 
test_config.py
test_config.py
 
 
test_conformers.py
test_conformers.py
 
 
test_const_opt.py
test_const_opt.py
 
 
test_constraints.py
test_constraints.py
 
 
test_examples.py
test_examples.py
 
 
test_explicit_solvent.py
test_explicit_solvent.py
 
 
test_g16.py
test_g16.py
 
 
test_gaussian_calc.py
test_gaussian_calc.py
 
 
test_geom.py
test_geom.py
 
 
test_graphs.py
test_graphs.py
 
 
test_hessian.py
test_hessian.py
 
 
test_input_output.py
test_input_output.py
 
 
test_keywords.py
test_keywords.py
 
 
test_locate_tss.py
test_locate_tss.py
 
 
test_log.py
test_log.py
 
 
test_mep.py
test_mep.py
 
 
test_methods.py
test_methods.py
 
 
test_mode_checking.py
test_mode_checking.py
 
 
test_molecule.py
test_molecule.py
 
 
test_mopac_calc.py
test_mopac_calc.py
 
 
test_multistep.py
test_multistep.py
 
 
test_nci_complex.py
test_nci_complex.py
 
 
test_neb.py
test_neb.py
 
 
test_nwchem.py
test_nwchem.py
 
 
test_orca_calc.py
test_orca_calc.py
 
 
test_path.py
test_path.py
 
 
test_pes.py
test_pes.py
 
 
test_plotting.py
test_plotting.py
 
 
test_qrc.py
test_qrc.py
 
 
test_rb_min.py
test_rb_min.py
 
 
test_reaction_class.py
test_reaction_class.py
 
 
test_reaction_with_complexes.py
test_reaction_with_complexes.py
 
 
test_reactions.py
test_reactions.py
 
 
test_simple_solvent.py
test_simple_solvent.py
 
 
test_smiles_base.py
test_smiles_base.py
 
 
test_smiles_builder.py
test_smiles_builder.py
 
 
test_smiles_parser.py
test_smiles_parser.py
 
 
test_sn2prime.py
test_sn2prime.py
 
 
test_solvents.py
test_solvents.py
 
 
test_species.py
test_species.py
 
 
test_substitution.py
test_substitution.py
 
 
test_thermochem.py
test_thermochem.py
 
 
test_truncation.py
test_truncation.py
 
 
test_ts.py
test_ts.py
 
 
test_ts_template.py
test_ts_template.py
 
 
test_units.py
test_units.py
 
 
test_utils.py
test_utils.py
 
 
test_value.py
test_value.py
 
 
test_values.py
test_values.py
 
 
test_wrappers.py
test_wrappers.py
 
 
test_xtb_calc.py
test_xtb_calc.py
 
 
testutils.py
testutils.py
 
 

README.md

Running

To run the tests in this directory ensure the requirements are satisfied

conda install --file requirements.txt

then run the tests

py.test

Benchmark

In addition to the tests there is a benchmark of calculations (benchmark.py) to run for every minor release. This benchmark must be run and the results posted below to ensure consistent functionality - it should take a few hours on 8 cores.

SO (small organic)

Name      v_imag / cm-1    Time / min     Success
-------------------------------------------------
SN2            -497.4         1.3            ✓
cope           -557.4         4.8            ✓
DA             -484.4         19.4           ✓
Hshift         -1898.9        3.0            ✓
C2N2O          -494.0         2.0            ✓
cycbut         -741.2         14.6           ✓
DAcpd          -470.8         6.9            ✓
ethCF2         -377.5         16.0           ✓
ene            -966.9         19.7           ✓
HFloss         -1801.7        8.3            ✓
oxir           -567.7         6.4            ✓
Ocope          -525.4         3.0            ✓
SO2loss        -325.0         27.5           ✓
aldol          -259.6         19.2           ✓
dipolar        -442.1         8.2            ✓

SM (small metal)

Name      v_imag / cm-1    Time / min     Success
-------------------------------------------------
hydroform1     -434.1         31.7           ✓
MnInsert       -302.1         68.1           ✓
grubbs         -122.6         48.2           ✓
vaskas         -94.6          39.8           ✓