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data
data
 
 
test_opt
test_opt
 
 
test_pes
test_pes
 
 
test_ts
test_ts
 
 
test_wrappers
test_wrappers
 
 
README.md
README.md
 
 
__init__.py
__init__.py
 
 
benchmark.py
benchmark.py
 
 
conftest.py
conftest.py
 
 
requirements.txt
requirements.txt
 
 
test_atoms.py
test_atoms.py
 
 
test_attack.py
test_attack.py
 
 
test_bond_rearrangement.py
test_bond_rearrangement.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_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_locate_tss.py
test_locate_tss.py
 
 
test_log.py
test_log.py
 
 
test_methods.py
test_methods.py
 
 
test_molecule.py
test_molecule.py
 
 
test_multistep.py
test_multistep.py
 
 
test_nci_complex.py
test_nci_complex.py
 
 
test_neb.py
test_neb.py
 
 
test_path.py
test_path.py
 
 
test_plotting.py
test_plotting.py
 
 
test_point_charge.py
test_point_charge.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_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_units.py
test_units.py
 
 
test_utils.py
test_utils.py
 
 
test_value.py
test_value.py
 
 
test_values.py
test_values.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            -481.7         1.7            ✓
cope           -532.8         9.7            ✓
DA             -469.2         22.1           ✓
Hshift         -1825.4        3.4            ✓
C2N2O          -472.9         2.4            ✓
cycbut         -711.0         11.9           ✓
DAcpd          -446.4         8.7            ✓
ethCF2         -361.3         14.0           ✓
ene            -933.9         65.4           ✓
HFloss         -1729.6        37.7           ✓
oxir           -541.2         8.2            ✓
Ocope          -502.0         6.7            ✓
SO2loss        -309.0         129.3          ✓
aldol          -233.0         24.2           ✓
dipolar        -426.3         13.4           ✓

SM (small metal)

Name      v_imag / cm-1    Time / min     Success
-------------------------------------------------
hydroform1     -418.6         32.6           ✓
MnInsert       -281.7         87.7           ✓
grubbs         -103.8         147.3          ✓
vaskas         -89.6          93.2           ✓