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Allow Context to automatically manipulate simulation input files to restore MD operation to a known state. #71

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eirrgang opened this issue May 29, 2018 · 0 comments
Open

Allow Context to automatically manipulate simulation input files to restore MD operation to a known state. #71

eirrgang opened this issue May 29, 2018 · 0 comments
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workflow checkpoi...

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@eirrgang
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eirrgang commented May 29, 2018 •
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The TPR file reading/writing and simulation input preparation (#190, #195, etc) need to understand and use checkpoint (.cpt) files.
@eirrgang eirrgang added this to the workflow checkpointing milestone May 29, 2018
@eirrgang eirrgang mentioned this issue Jun 12, 2018
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@eirrgang eirrgang mentioned this issue Nov 15, 2018
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eirrgang added a commit to eirrgang/gmxapi that referenced this issue Dec 10, 2018
@eirrgang
Add gmx.fileio.write_tpr_file()
95e88fc 
Fixes kassonlab#86

gmx.fileio.read_tpr() and gmx.fileio.write_tpr_file() work as standalone tools to read, manipulate, and rewrite a TPR file.

We defer several enhancements to other issues, including:

* use in work graphs (see kassonlab#85)
* integration with checkpoint data (see kassonlab#71)
* several missing parameters that should be added to tprfile.cpp (kassonlab#192)

See kassonlab#187 for more discussion.
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