qca-dataset-submission
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openforcefield
Data generation and submission scripts for the QCArchive ecosystem.
**Credit to @jthorton for bringing this up and offering this solution!** The QCArchive queue is FIFO, so when failed optimizations are error cycled, older submissions jump to the front of...
Currently to expand compute for a dataset a user has to make an empty `openff.qcsubmit.dataset` and just add the compute specifications they want and submit them again. This was originally...
Once we've merged #176, we'll need to fix our GHA modules `validation.py` and `lifecycle.py` to use `openff.qcsubmit` instead of just `qcsubmit.
Currently, the dataset index page is static and requires manual updates. As part of the STANDARDSv3 implementation, we would like this page's updates to be updated in an automated fashion...
Before merging changes to prod envs, we would like to have a Github Action that installs each prod env and performs a number of basic checks to ensure the components...
We could use [Github Pages](https://pages.github.com/) for this repository as a reporting mechanism for throughput (optimizations completed, which compute resource, etc.). This could get updated at some frequency (daily, twice-weekly, weekly,...
The folks in the lab have been trying to make use of datasets in QCArchive, but it appears to be impossible to track down the provenance information for some of...
> David Mobley 11:50 > I was scrolling old to-do items today and ran across something about the TCAMS dataset from GSK, which contains >13k molecules with confirmed anti-malarial activity....
There is enormous interest in gigadocking and free energy calculations with [Enamine REAL](https://enamine.net/index.php?option=com_content&view=article&id=929&Itemid=1050), which is a large virtual purchasable library of up to 11 billion molecules at current count. There...
We need several additional datasets for benchmarking/testing. @jchodera has volunteered to prep these this weekend, so this issue is to get everything all in the same place in order of...
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Data generation and submission scripts for the QCArchive ecosystem.