TCMU

Utility functions/classes for the TheoCheM programs

Installation

The easiest and recommended installation method is via pip:

python -m pip install tcmu

To update the package, please run:

python -m pip install --upgrade tcmu

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/TCMU.git

Then move into the new directory and install the package:

cd TCMU
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 TCMU is hosted at https://theochem-vu.github.io/TCMU/ (work in progress)

Usage

List of available utilities and their usage:

tcmu.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.
tcmu.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.
tcmu.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.

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Source Distribution

tcmu-0.18.1.tar.gz (187.4 kB view details)

Uploaded Sep 15, 2026 Source

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Upload date: Sep 15, 2026
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Uploaded via: twine/7.0.0 CPython/3.13.14

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Provenance

The following attestation bundles were made for tcmu-0.18.1.tar.gz:

Publisher: pypi_publish.yml on TheoChem-VU/TCMU

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

Statement:
- Statement type: https://in-toto.io/Statement/v1
- Predicate type: https://docs.pypi.org/attestations/publish/v1
- Subject name: tcmu-0.18.1.tar.gz
- Subject digest: 884628ad17eb2103f6a7cf7860936334a69a5dd0f43542c3d5f6ecc0d41df9ae
- Sigstore transparency entry: 2844143380
- Sigstore integration time: Sep 15, 2026
Source repository:
- Permalink: TheoChem-VU/TCMU@69be748c988f205819d5233f61c5f8d0d45bf1bb
- Branch / Tag: refs/tags/v0.18.1
- Owner: https://github.com/TheoChem-VU
- Access: public
Publication detail:
- Token Issuer: https://token.actions.githubusercontent.com
- Runner Environment: github-hosted
- Publication workflow: pypi_publish.yml@69be748c988f205819d5233f61c5f8d0d45bf1bb
- Trigger Event: release