chemtools
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theochem
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
:sparkles: New Feature Unfortunately I was not able to find a means of doing the request one by one, ie 2D Annotation Pull, then 3D Annotation Pull, etc. This request...
## Description Support Python3 (i.e., using iodata, grid, and gbasis) in addition to Python2 (i.e., using horton). So, chemtools can be imported/used with both Python 2 & 3 (some features...
## This pull request is part of Google Summer of Code 2021 final submission ## Description The purpose of this project is two-fold: - Port chemtools from Python 2 to...
## Description This pull-request is regarding topology/critical.py, a critical point finder class of any scalar function. The tests in topology/test/test_critical.py were commented out. Here, I fixed up the tests in...
Hello, are you by any chance planning to update the Docker image that was published by tczorro on Dockerhub 3 years ago ? Thank you for the info !
In some scenario's (not sure which), usage of matplotlib on macos with the default backend leads to non-obvious errors. See for example: https://travis-ci.com/theochem/tinydft/jobs/200737929#L297 https://github.com/theochem/tinydft/issues/1 This is solved in chemtools with...
## Description - Added my own approach of finding critical points that is significantly faster than the current method. - Added an option to use the logarithm of the density...
## Description **Thursday, April 27, 2023: Mostly complete, needs refactoring, some features to be added, in progress** QTAIM is a theory that partitions the electron density based on the gradient...
**Describe the bug** I am trying to use chemtools with ORCA output files. Looking at the code, I've seen that both .wfn and .mkl files are parsed. After using `orca_2aim`...
