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PySTARC
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Name
Complexity
Churn
Issues
A
pystarc\molsystem\system_state.py
0 3 -
A
pystarc\motion\adaptive_time_step.py
13 2 -
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pystarc\pipeline\make_pqr.py
18 4 1
A
pystarc\motion\do_bd_step.py
15 3 -
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examples\p38_mapk_sb203580\run.sh
 1 2
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pystarc\multi_GPU\combine_data.py
62 4 2
A
pystarc\pipeline\prepare_bd_surface.py
52 6 2
A
examples\trypsin_benzamidine_multi_GPUs\submit_SLURM_multi_GPUs.sh
 1 2
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pystarc\simulation\chain_simulator.py
125 1 4
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pystarc\simulation\coffdrop_params.py
42 3 4
A
examples\two_charged_spheres\analytical.py
2 2 -
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conftest.py
6 4 -
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pystarc\multi_GPU\multi_GPU_runs.py
13 2 2
A
pystarc\pathways\reaction_interface.py
7 4 -
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examples\two_charged_spheres\run.sh
 2 1
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.codecov.yml
 1 -
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.github\workflows\ci.yml
 4 -
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pystarc\pipeline\chain_output_writer.py
80 1 1
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examples\carbonic_anhydrase_inhibitors\ca13_vd1125\run.sh
 2 2
A
examples\thrombin_thrombomodulin\bb_effect.py
8 2 -