anandojha/PySTARC

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PySTARC

Grade	Name	Complexity	Churn	Issues
A	examples\trypsin_benzamidine_multi_GPUs\submit_SLURM_multi_GPUs.sh		1	2
A	examples\trypsin_benzamidine_multi_GPUs\submit_SLURM_single_GPU.sh		1	2
A	pystarc\pipeline\input_parser.py	43	12	2
A	examples\carbonic_anhydrase_inhibitors\ca13_vd1269\run.sh		2	2
A	pystarc\simulation\gpu_batch_simulator.py	202	17	2
A	examples\carbonic_anhydrase_inhibitors\ca1_vd1269\run.sh		2	2
A	examples\ttk_inhibitors\run.sh		1	2
A	pystarc\pipeline\pipeline.py	40	13	2
A	examples\carbonic_anhydrase_inhibitors\ca2_vd1142\run.sh		2	2
A	examples\beta_cyclodextrin_guests\run.sh		1	2
A	pystarc\pipeline\prepare_bd_surface.py	60	11	2
A	examples\carbonic_anhydrase_inhibitors\ca13_azm\run.sh		2	2
A	pystarc\forces\chain_gb.py	10	6	2
A	pystarc\pipeline\gho_injection.py	24	7	3
A	pystarc\pipeline\geometry.py	60	12	4
A	pystarc\simulation\chain_simulator.py	131	4	4
A	pystarc\simulation\coffdrop_params.py	46	6	4
F	tests\test_pystarc.py	308	46	10
C	examples\barnase_barstar_chainbd\setup.py	32	4	29
C	examples\hsp90_inhibitors\HSP90-quinazoline-6EI5\setup.py	8	1	30