TCutility
Utility functions/classes for the TheoCheM programs
Installation
The easiest and recommended installation method is via pip:
python -m pip install tcutility
To update the package, please run:
python -m pip install --upgrade tcutility
Manual Installation
The following is for people who would like to install the repository themselves. For example, to edit and/or contribute code to the project.
First clone this repository:
git clone https://github.com/TheoChem-VU/TCutility.git
Then move into the new directory and install the package:
cd TCutility
python -m pip install --upgrade build
python -m build
python -m pip install -e .
To get new updates, simply run:
git pull
Documentation
Documentation of TCutility is hosted at https://theochem-vu.github.io/TCutility/ (work in progress)
Usage
List of available utilities and their usage:
- tcutility.results | Read information from AMS calculations such as timings, settings, results, etc. from files in the calculation directory. Currently supports the ADF and DFTB engines.
- tcutility.molecule | Read and write rich xyz files. These are used to conveniently supply extra information with your xyz files, for example to let a program know what calculations to perform, or to include properties such as charge and spin-polarization.
- tcutility.analysis | Useful functions that are used for further analysis of calculation results. Currently includes vibrational mode checking to obtain or verify the reaction coordinate of an imaginary mode.
Release files for TCutility 0.16.12
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| tcutility-0.16.12.tar.gz | 161.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| tcutility-0.16.12-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 339.8 kB
Release files / tcutility-0.16.12.tar.gz
| Download URL | tcutility-0.16.12.tar.gz |
|---|---|
| Size | 161.3 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Transparency logRelease files / tcutility-0.16.12-py3-none-any.whl
| Download URL | tcutility-0.16.12-py3-none-any.whl |
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| Size | 178.4 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.7
|
Provenance
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PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
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