ACCDB

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I am very interested in your work, especially in developing chemical databases, such as ACCDB. I studied the database files in the repository. Possibly, it is an issue with several...

AlexanderFreeman

This fix operates on top of https://github.com/peverati/ACCDB/pull/6. Some of these overlap with the corrections in https://github.com/peverati/ACCDB/pull/5. The problems I'm fixing here come from very basic parsing of the databese: -...

danieleongari

WIP Fix incorrect equations in Minnesota DB

2

Hi, and thank you for curating this repository to make accessing DFT benchmark databases easier. I have been using ACCDB for some benchmarking projects and noticed that there appear to...

kylebystrom

Hi @peverati, many parsers (including the popular ASE) fail to read XYZ files with the element provided as atomic number. I suggest to correct this problem with this PR. Thanks!

danieleongari

The `README.md` mentions several releases (most recently v1.0), but there are no tags or releases. Especially for citation purposes, it would be a good idea to have a dedicated 1.0...

mbanck