anandojha/PySTARC

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PySTARC

Grade	Name	Complexity	Churn	Issues
A	pystarc\forces\multipole_farfield.py	13	5	-
A	examples\carbonic_anhydrase_inhibitors\ca13_azm\run.sh		3	-
A	pystarc\global_defs\defaults.py		2	-
A	pystarc\structures\molecules.py	12	6	-
A	pystarc\hydrodynamics\rotne_prager.py	41	11	-
A	examples\hsp90_inhibitors\HSP90-indazole_5OCI\submit_SLURM_single_GPU.sh		1	1
A	pystarc\molsystem\system_state.py	0	5	-
A	examples\beta_cyclodextrin_guests\BCD_1-butanol\run.sh		1	-
A	pystarc\motion\do_bd_step.py	16	8	-
A	examples\carbonic_anhydrase_inhibitors\ca13_azm\submit_SLURM_multi_GPUs.sh		2	1
A	pystarc\simulation\coffdrop_chain.py	248	15	2
A	pystarc\pipeline\input_parser.py	45	14	2
A	examples\hsp90_inhibitors\HSP90-quinazoline\submit_SLURM_single_GPU.sh		1	1
A	examples\carbonic_anhydrase_inhibitors\ca2_vd1142\submit_SLURM_multi_GPUs.sh		2	1
A	examples\ttk_inhibitors\5N93\submit_SLURM_single_GPU.sh		2	1
C	examples\barnase_barstar\setup.py	43	3	32
F	examples\ttk_inhibitors\5NAD\setup.py	159	3	80
F	examples\hsp90_inhibitors\HSP90-aminopyridine\setup.py	159	2	80
F	examples\beta_cyclodextrin_guests\BCD_tertbutanol\setup.py	159	8	80
F	examples\hsp90_inhibitors\HSP90-indazole_5LNZ\setup.py	159	1	80