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As mentioned by mail, I would like to provide the ChemEnv data, @munrojm.
I am currently testing several options:
- full run based on current implementation (12 hours on 24 cores for me, our syste…
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- [glycerol-3-phosphate…
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I am following the doped example workbook as well as the SNB examples page to generate a defect via doped, export to json then reimport using loadfn and inputing into Distortions. The traceback gives…
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**Submitting author:** @rkingsbury (Ryan Kingsbury)
**Repository:** https://github.com/rkingsbury/pyEQL
**Branch with paper.md** (empty if default branch): joss
**Version:** v1.0.0
**Editor:** @lucydo…
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**Describe the bug**
When both the Xycraft: Override metal overrides and Create: Legacy Copper resource packs are enabled, the copper block and oxidized copper block use their vanilla texture instead…
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Strings like `“ZnFe3+2O4”` fail.
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KaTex's [chemistry documentation page](https://mhchem.github.io/MathJax-mhchem/) has a section on formatting oxidation states that can be visited to verify the issue.
Unfortunately, this formatting…
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Dear Admin,
Q1. I was trying to assign formal oxidation states of Mo in MoxSy clusters using cell2mol. Only 3 out of 10 cif files were successful. Is there a way to improve the performance? These w…
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Related to issue #56 .
A proposed feature that we can include in SMACT would be a function which can generate lists of compositions based off templates. The pseudocode below should demonstrate some…
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Hello dear Shankar.
Despite some good experience with JDFTx recently I ran into trouble with thread placement. I asked local sysadmins for help but after long time playing with diferent options we …