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.

Download files

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

Source Distribution

tcmu-0.18.0.tar.gz (187.3 kB view details)

Uploaded Sep 4, 2026 Source

Built Distribution

If you're not sure about the file name format, learn more about wheel file names.

The dropdown lists show the available interpreters, ABIs, and platforms. Enable javascript to be able to filter the list of wheel files.

tcmu-0.18.0-py3-none-any.whl (209.6 kB view details)

Uploaded Sep 4, 2026 Python 3

File details

Details for the file tcmu-0.18.0.tar.gz.

File metadata

Download URL: tcmu-0.18.0.tar.gz
Upload date: Sep 4, 2026
Size: 187.3 kB
Tags: Source
Uploaded using Trusted Publishing? Yes
Uploaded via: twine/7.0.0 CPython/3.13.14

File hashes

Hashes for tcmu-0.18.0.tar.gz
Algorithm	Hash digest
SHA256	`a978dc393c02e311f822f8db59d501ed99642ecf51d69ff0b8ebb95764e338e6`
MD5	`ca0106541672303b9a63465f835a21dc`
BLAKE2b-256	`c4dd8506c11f120ba7160d39df7fd90debd53dc2f55c21bfed7bbce69c7b7438`

See more details on using hashes here.

Provenance

The following attestation bundles were made for tcmu-0.18.0.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-0.18.0.tar.gz
- Subject digest: a978dc393c02e311f822f8db59d501ed99642ecf51d69ff0b8ebb95764e338e6
- Sigstore transparency entry: 2709821468
- Sigstore integration time: Sep 4, 2026
Source repository:
- Permalink: TheoChem-VU/TCMU@cdac5f1335386bace6a41c7a4528c22eaf66f460
- Branch / Tag: refs/tags/v0.18.0
- 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@cdac5f1335386bace6a41c7a4528c22eaf66f460
- Trigger Event: release