17.1.1.1. pysisyphus.benchmarks package

17.1.1.1.1. Submodules

17.1.1.1.2. pysisyphus.benchmarks.Benchmark module

class pysisyphus.benchmarks.Benchmark.Benchmark(name, exclude=None, inv_exclude=False, only=None, coord_type='cart', calc_getter=None)

Bases: object

data_funcs = {'baker': <function get_baker_data>, 'baker_ts': <function get_baker_ts_data>, 'birkholz_rx': <function get_birkholz_rx_data>, 'precon_pos_rot': <function get_precon_pos_rot_data>, 's22': <function get_s22_data>, 'xtb_rx': <function get_xtb_rx_data>, 'zimmerman': <function get_zimmerman_data>, 'zimmerman_xtb': <function get_zimmerman_xtb_data>}

property geom_iter

property geoms

get_geoms(id_, set_calculator=True)

17.1.1.1.3. pysisyphus.benchmarks.data module

pysisyphus.benchmarks.data.get_baker_data()

10.1002/jcc.540140910

HF/STO-3G

pysisyphus.benchmarks.data.get_baker_ts_data()

10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7

HF/3-21G

pysisyphus.benchmarks.data.get_birkholz_rx_data()

https://doi.org/10.1002/jcc.23910

pysisyphus.benchmarks.data.get_precon_pos_rot_data()

https://doi.org/10.1002/jcc.23910

pysisyphus.benchmarks.data.get_s22_data()

https://doi.org/10.1039/B600027D

pysisyphus.benchmarks.data.get_xtb_rx_data()

pysisyphus.benchmarks.data.get_zimmerman_data()

https://dx.doi.org/10.1021/ct400319w

pysisyphus.benchmarks.data.get_zimmerman_xtb_data()

Reoptimization of

https://dx.doi.org/10.1021/ct400319w

at the gfn2-xtb level of theory.

Includes set 1 (first 72 entries), minus (0-based) ids

7, 8, 13, 14, 15, 34, 39

17.1.1.1.4. Module contents