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PySTARC
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Complexity
Churn
Issues
A
pystarc\pipeline\make_pqr.py
23 7 1
A
pystarc\pipeline\parameterize.py
6 5 -
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examples\trypsin_benzamidine_multi_GPUs\submit_SLURM_single_GPU.sh
 1 2
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examples\barnase_barstar_chainbd\submit_SLURM_chain_bd.sh
 1 -
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examples\two_charged_spheres\analytical.py
2 2 -
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examples\carbonic_anhydrase_inhibitors\ca2_vd1142\run.sh
 2 2
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examples\two_charged_spheres\convergence.py
0 4 -
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.github\dependabot.yml
 1 -
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examples\two_charged_spheres\resc_analytic_sweep.py
0 1 -
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examples\two_charged_spheres\resc_sweep.py
1 1 -
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pystarc\simulation\gpu_batch_simulator.py
202 17 2
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examples\beta_cyclodextrin_guests\run.sh
 1 2
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examples\two_charged_spheres\run.sh
 3 1
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install_PySTARC.sh
 10 -
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pystarc\__init__.py
 2 -
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pystarc\analysis\convergence.py
16 7 -
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.codecov.yml
 1 -
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.github\workflows\ci.yml
 4 -
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examples\carbonic_anhydrase_inhibitors\ca13_azm\run.sh
 2 2
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pystarc\cli\main.py
22 6 -