Felipe S. S. Schneider
Felipe S. S. Schneider
The particular DOI is . See . But it fails with `doi2bib`.
Yes, yes! YES!  - [x] doi2bib - [ ] url2bib (WIP) - [ ] doi2text - [ ] publish https://crates.io/crates/doi
Just to have a reference for the future.
Hi @guillaume-be! How hard would it be to add support for [GODEL](https://github.com/microsoft/GODEL)? It is the [natural successor to DialoGPT](https://github.com/microsoft/DialoGPT#a-state-of-the-art-large-scale-pretrained-response-generation-model-dialogpt), so would it be of similar effort to #57?
Hi, I would like to suggest two features. I couldn't find how to calculate the _molecular volume_ and SASA (_solvent-accessible surface area_) for a trajectory. Do you think those would...
Intrinsic reaction coordinate (IRC) calculations are available in ORCA since [version 4.2.0](https://orcaforum.kofo.mpg.de/app.php/portal). It would be nice to be able to parse them, as similarly [done for Gaussian logfiles](https://github.com/cclib/cclib/blob/409e7f9ee87c02240b78eb1845177656e844159b/cclib/parser/gaussianparser.py#L871-L1936). Attached I...
Hi, The following thermochemical values are written by ORCA when one requests a frequency calculation (this issue was inspired by #625, that discusses similar matters in Gaussian): - [x] Temperature...
Hi, ORCA currently supports calling xtb from within it, which significantly increases the functionality of both codes. There's already an issue regarding the support of cclib for xtb (#789), so...
Hi, It seems to me that cclib can't read dispersion corrections from ORCA logfiles (#660, #664 and #418 are related to this). But this happens in general with any added...