Skip to content

Tags: insilichem/esigen

Tags

v0.0.5

Toggle v0.0.5's commit message
add citation notice, cclib 1.6 compatibility

v0.0.4

Toggle v0.0.4's commit message
New features in web interface

ESIgen v0.0.4 offers new additions in the web interface, namely
more options for downloading and exporting reports. Everything
is summarized in the newly available documentation at
esigen.readthedocs.io

TLDR: Download XYZ, CML, JSON, CJSON and export to Github Gist,
Zenodo and Fishare. PDF is now discouraged in honor of science
reproducibility.

v0.0.3

Toggle v0.0.3's commit message
New fields for Gaussian & ChemShell

- Support for ModRedundant Scans (Gaussian only)
- Experimental support for some ChemShell QM/MM jobs
- New NGL version, which add supports for interactive measurements
- New `checks.md` template for daily analysis tasks

v0.0.2

Toggle v0.0.2's commit message
Unit consistency for thermochemistry

v0.0.1

Toggle v0.0.1's commit message
Pre-alpha public release