Skip to main content

seamm_util

Project description

SEAMM Util

Build Status Code Coverage Code Quality Documentation Status Updates for Dependencies PyPi VERSION

Utility classes and functions that support other SEAMM tools

Features

  • TODO

Credits

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142

History

2024.8.22 – Bugfix: charts with multiple exes, plus units for force constants
  • Add units for force constants (kJ/mol/Å^2,…)

  • Fixed an issue naming axes in plots with multiple axes

2024.8.1 – Added default units for viscosity and fixed a bug in handling dimensions
  • Added more default units: dynamic viscosity (cP, etc) and kinematic viscosity (cSt, etc)

  • Fixed a bug handling unit dimensions since the order changed in Pint. Now they are put in a standard alphabetical order.

2024.7.25 – Added configuration file handler
  • Added a configuration file handler that preserves comments in the file so that documentation is not stripped.

2024.7.15 – Added temperature-energy conversions
  • Added conversions from temeprature units, like K, to energy, like kJ/mol and vice versa.

  • Used more of the Pint contexts, which should allow wavenumbers to frequency, etc.

2024.6.27 – Added support for URI’s
  • Now recognize URI’s in the form local:path/to/file

  • An optional URI handler can be passed in to resolve such URI’s.

2024.6.5 – Bugfix: Handling of duplicates in lists
  • Roundoff in floating point numbers caused some duplicates to be missed. The code now checks for duplicates in a more robust way.

2024.4.30 – Added utility for handling list definitions
  • Add list_definition.py with parse_list()

  • Updated makefile for doctests.

2024.4.26 – Removed debug printing
  • Some debug printing was accidentally left in the code.

2024.4.22 – Moving user preferences to ~/.seamm.d
  • To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc

  • Moved seamm.ini from ~/SEAMM to ~/seamm.d since it only contains personal preferences.

2023.11.12 – Internal update
  • Versioneer needed to be updated to account for changes in configparser.

2023.11.11 – Updated for changes in Zenodo
  • Zenodo updated and made small changes to their API, which required changes in SEAMM.

  • Consolidated all private information about the user and their keys for Zenodo in ~/.seammrc

2023.6.4 – Added more unit conversions to support thermochemistry
  • added E_h/K –> kJ/mol/K

2023.4.6 – Added more unit conversions to support Buckingham potentials
  • added e.g. eV*Å^6 to kcal/mol*Å^6 to support Buckingham pontetials

2023.2.28 – Added a compact JSON encoder
  • To make the schema-type JSON more human-readable.

2022.11.3 – More conversions involving substance (mol) to number
  • Added energy/mol/Å^2 –> energy/Å^2 for force constants

  • Added energy/mol/Å^3 –> energy/Å^3 for stress/pressure/elastic constants

0.1.0 (2017-12-07)
  • First release on PyPI.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

seamm_util-2024.8.22.tar.gz (84.4 kB view details)

Uploaded Source

Built Distribution

seamm_util-2024.8.22-py2.py3-none-any.whl (54.2 kB view details)

Uploaded Python 2 Python 3

File details

Details for the file seamm_util-2024.8.22.tar.gz.

File metadata

  • Download URL: seamm_util-2024.8.22.tar.gz
  • Upload date:
  • Size: 84.4 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/5.1.0 CPython/3.12.5

File hashes

Hashes for seamm_util-2024.8.22.tar.gz
Algorithm Hash digest
SHA256 f1b2053573df18df2e6af7d63539312ce9a164059c160e71c135f0dd02fedba7
MD5 8e166bac06917436674f68ef6df87d79
BLAKE2b-256 2c9c41de83f1b849ba61e191782e9691250693baa3541d3aa75507bed87a8f57

See more details on using hashes here.

File details

Details for the file seamm_util-2024.8.22-py2.py3-none-any.whl.

File metadata

File hashes

Hashes for seamm_util-2024.8.22-py2.py3-none-any.whl
Algorithm Hash digest
SHA256 ff722e9f3c9222f07a41151a41261735d68d1f8b3cfbcd14a529b3b7f0654162
MD5 d8d4a308b6ed389000ed961fb0ab199e
BLAKE2b-256 310ce33841aef7e77dd127c0f11c1d816eba147fe4a384ea788fc3a78e6aae59

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page