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We're working to track down the bug in https://github.com/choderalab/qmlify/issues/6 that leads to irreproducibility when attempting to reproduce the plots in the Jupyter notebook. It appears that run…
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BPO | [6136](https://bugs.python.org/issue6136)
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Nosy | @vsajip
*Note: these values reflect the state of the issue at the time it was migrated and might not reflect the current state.*
Sho…
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**Describe the bug**
I am trying to model an alloy with three elements (Co11-Fe11-Ru10-O64) in it. I am working with a 96 atoms supercell. Calculating the Pourbaix diagram only yields that particular…
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Sorry for this naive question and this is the first time that I participate in this challenge. I think I have read all the instructions but I might have missed this. I wonder how is the RFE in the pKa…
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### Describe the content or mechanics you are proposing.
**Disclaimer:** I only recently started playing the game and have not yet finished the campaign. Therefore I am not very familiar with all the…
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Hi,
I'm trying to write a script that uses openmm functions to calculate free energy differences. When I use amber or pdb files with xml files as input, my code runs correctly. However, when I try …
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I have noticed that the calculated ddG values are depending on the reference molecule chosen. That is, ddG between molecules A and B when selecting molecule C as reference may be different compared to…
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**Submitting author:** @jstse (Joshua Tse)
**Repository:** https://github.com/symmy596/SurfinPy
**Branch with paper.md** (empty if default branch):
**Version:** v2.0.2
**Editor:** @lucydot
**Reviewe…
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**Describe the bug**
We're experiencing an odd issue with one of our applications authenticating to Vault in order to issue a token. The application logs show a connection timeout to our Vault i…
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I've been getting some weird results when computing the band structure with k-points that aren't directly used in SCF. Specifically, I've done a few calculations with 9 k-points in SCF, and then attem…