Parsers and plotting tools for computational chemistry
Project description
Table of Contents
About
A pure-python1 project to provide unit-aware uniform visualizations of common computational chemistry tasks. Essentially this means we provide:
- Plotting scripts for specific workflows
- Parsers for various software outputs
This is a spin-off from wailord
(here) which is meant to handle aggregated
runs in a specific workflow, while here the goal is to do no input handling and
very pragmatic output parsing, with the goal of generating uniform plots.
Features
- Scientific color maps for the plots
- Camera ready
- Unit preserving
- Via
pint
- Via
Supported Engines [WIP]
- ORCA (5.x)
- Scanning energies over a degree of freedom (
OPT
scans) - Nudged elastic band (
NEB
) visualizations (over the "linearized" reaction coordinate)
- Scanning energies over a degree of freedom (
Rationale
wailord
is for production runs, however often there is a need to collect
"spot" calculation visualizations, which should nevertheless be uniform, i.e.
either Bohr/Hartree or Angstron/eV or whatever.
Also I couldn't find (m)any scripts using the scientific colorschemes.
License
MIT. However, this is an academic resource, so please cite as much as possible via:
- The Zenodo DOI for general use.
- The
wailord
paper for ORCA usage
Footnotes
1 To distinguish it from my other thin-python wrapper projects
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file chemparseplot-0.0.2.tar.gz
.
File metadata
- Download URL: chemparseplot-0.0.2.tar.gz
- Upload date:
- Size: 9.5 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.11.6
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 34719366b0363826e2077982830ee0bca4ae8eccfbe0aaca43554f584c13e4cb |
|
MD5 | b5737a046cfdaf3a7cab469e6360d718 |
|
BLAKE2b-256 | e6932df2cd1c6d6137b8bc746a916a203dd80b3438bec0e8c29b872b5348b300 |
Provenance
File details
Details for the file chemparseplot-0.0.2-py3-none-any.whl
.
File metadata
- Download URL: chemparseplot-0.0.2-py3-none-any.whl
- Upload date:
- Size: 11.8 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.11.6
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1b9272be494d2d29c6fcaf87fd9c1a2bc636b09b6d89c21e408acba4a6191f82 |
|
MD5 | b0820c25ff4a5746deb8ab543a60aef3 |
|
BLAKE2b-256 | 1bd1821cf18ae01b8027fd6b7b8d67454b5a7bf1b77c36e24d2d267b8468d556 |