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Migrate away from omnia?

Status: Open.

#55 In choderalab/fahmunge;

· sukritsingh opened on Apr 28, 2023

Convert tests to py.test

Status: Open.

#52 In choderalab/fahmunge;

· jchodera opened on Apr 21, 2018

Upgrade to cookiecutter-compchem skeleton

Status: Open.

#50 In choderalab/fahmunge;

· jchodera opened on Apr 21, 2018

Have munging pipeline image molecules into unit cell

Status: Open.

#47 In choderalab/fahmunge;

· jchodera opened on Jul 3, 2017

Do not keep all-atoms (with solvent) data by default

enhancement

Status: Open.

#44 In choderalab/fahmunge;

· rafwiewiora opened on Feb 28, 2017

Pipeline stalling on certain trajectories

Status: Open.

#43 In choderalab/fahmunge;

· rafwiewiora opened on Feb 7, 2017

Cut down on 'already processed' work?

Status: Open.

#41 In choderalab/fahmunge;

· jchodera opened on Jul 1, 2016

Temporary files grow steadily

Status: Open.

#40 In choderalab/fahmunge;

· jchodera opened on Jun 28, 2016

Add support for automatic surveillance of data directories

Status: Open.

#37 In choderalab/fahmunge;

· jchodera opened on Jun 14, 2016

Have munging pipeline automatically re-read projects.csv each iteration

Status: Open.

#36 In choderalab/fahmunge;

· jchodera opened on Jun 14, 2016

FAHMunge only processing RUNs 0-1 (and not 2-3) for 10488

Status: Open.

#35 In choderalab/fahmunge;

· jchodera opened on Jun 7, 2016

Folder Structure for Source and Munged under siegetank

Status: Open.

#6 In choderalab/fahmunge;

· jhprinz opened on Oct 5, 2014