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**Summary**
The SOC is an important parameter and can also feature in calculating other constitutive relations such as dU/dT. A function is required which could even be used to initialize concentrati…
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Please can a code be added for evidence based on computational calculations.
I might suggest that a new type of child for evidence is needed, "computational evidence" which would include things like …
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**Submitting author:** @lucydot (Lucy Whalley)
**Repository:** https://github.com/lucydot/effmass
**Version:** v1.0.b1
**Editor:** @katyhuff
**Reviewers:** @ajjackson, @bocklund, @mkhorton
**Arch…
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Creating this issue based on a thread started by @WayneEDick, who said:
> There is one thing you that would make a big difference for people with low vision. Change Reflow 1.4.10 from AA to A. This…
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Dear xtb developers,
I am trying to use xtb version 6.2 to optimize the geometry of a MoS2 model system and always get the error message:
```
#ERROR! (goedecker_solve) DSYSV failed
abnormal te…
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**Intro**
I highly appreciate the MOL and SDF file reader and import, because it narrows the gap between cheminformatics with millions of molecules from PubChem and ChemSpider and the quantum chemist…
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**Submitting author:** @zhuyouliang (You-Liang Zhu)
**Repository:** https://bitbucket.org/galamostdevelopergroup/source-code
**Version:** v4.0.1
**Editor:** @kyleniemeyer
**Reviewers:** @mabraham,…
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Hi, I want to process the table at https://en.wikipedia.org/wiki/Wolf_Prize_in_Chemistry. When dealing with a row where the first cell spans multiple rows, wikitables correctly parses the first row an…
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Really annoying blog with really annoying nag popups, but good content for understanding shipping documents.
https://shippingandfreightresource.com/when-does-a-bill-of-lading-become-a-contract-of-c…
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Hii... I have run integral calculation using integral gimic.inp (benzene) MOL and XDENS file. I got three output files i.e. gimic.out, grid.xyz and mol.xyz. Plz, tell me whether I a right or not?
Plz…