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PySTARC
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A
examples\beta_cyclodextrin_guests\BCD_tertbutanol\submit_SLURM_single_GPU.sh
 1 1
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pystarc\forces\multipole_farfield.py
13 5 -
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pystarc\global_defs\defaults.py
 2 -
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examples\ttk_inhibitors\5N84\submit_SLURM_multi_GPUs.sh
 2 1
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examples\carbonic_anhydrase_inhibitors\ca2_vd1142\run.sh
 3 -
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examples\ttk_inhibitors\5N84\submit_SLURM_single_GPU.sh
 2 1
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pystarc\hydrodynamics\rotne_prager.py
41 11 -
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examples\hsp90_inhibitors\HSP90-indazole_5OCI\submit_SLURM_single_GPU.sh
 1 1
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pystarc\molsystem\system_state.py
0 5 -
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pystarc\motion\do_bd_step.py
16 8 -
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examples\ttk_inhibitors\5N93\run.sh
 1 -
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pystarc\multi_GPU\multi_GPU_runs.py
15 5 2
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conftest.py
6 6 -
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examples\hsp90_inhibitors\HSP90-quinazoline\submit_SLURM_single_GPU.sh
 1 1
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.codecov.yml
 1 -
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.github\workflows\ci.yml
 4 -
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examples\ttk_inhibitors\5N93\submit_SLURM_multi_GPUs.sh
 2 1
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examples\beta_cyclodextrin_guests\BCD_1-naphthylethanol\submit_SLURM_multi_GPUs.sh
 2 1
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examples\beta_cyclodextrin_guests\BCD_methyl_butyrate\submit_SLURM_multi_GPUs.sh
 2 1
A
examples\carbonic_anhydrase_inhibitors\ca2_vd1142\submit_SLURM_multi_GPUs.sh
 2 1