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PySTARC
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Issues
A
examples\ttk_inhibitors\5N93\submit_SLURM_multi_GPUs.sh
 2 1
A
examples\beta_cyclodextrin_guests\BCD_methyl_butyrate\submit_SLURM_single_GPU.sh
 1 1
A
examples\ttk_inhibitors\5NAD\submit_SLURM_multi_GPUs.sh
 2 1
A
pystarc\pipeline\geometry.py
60 14 4
A
examples\two_charged_spheres\analytical.py
2 4 -
A
examples\beta_cyclodextrin_guests\BCD_tertbutanol\run.sh
 1 -
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examples\two_charged_spheres\run.sh
 5 -
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pystarc\pipeline\input_parser.py
45 14 2
A
examples\two_charged_spheres\submit_SLURM_single_GPU.sh
 2 1
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examples\hsp90_inhibitors\HSP90-aminopyridine\submit_SLURM_single_GPU.sh
 1 1
A
pystarc\__init__.py
 2 -
A
examples\barnase_barstar\submit_shards.sh
 2 -
A
pystarc\pipeline\run_apbs.py
24 8 1
A
pystarc\pipeline\prepare_bd_surface.py
64 14 2
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pystarc\pipeline\pipeline.py
40 15 2
A
pystarc\lib\numerical.py
10 5 -
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pystarc\forces\gpu_batch_engine.py
54 16 -
A
examples\beta_cyclodextrin_guests\BCD_tertbutanol\submit_SLURM_multi_GPUs.sh
 2 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