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add trvdos #391

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5d3dc93
add trvdos
Aug 6, 2026
3bef3de
remove template comments from trvdos metadata.yaml
Aug 7, 2026
c3ffeab
correct changelog link
Aug 7, 2026
f775b32
add GSL to trvdos installation metadata
Aug 7, 2026
2d3d39e
explicitly add CMAKE path for source code installation
Aug 7, 2026
8898668
explicitly add CMAKE path for source code installation
Aug 7, 2026
00d7dcf
explicitly add CMAKE path, fix typo
Aug 7, 2026
0f8d6d2
remove CMAKE path line, added hint in trvdos cmakelist
Aug 7, 2026
9a8047a
re-run with trvdos fixes (hopefully)
Aug 7, 2026
eb381fe
remove extra blank line, rerun CI
Aug 7, 2026
73cbf61
re-run with new PyPI upload w/ trvdos fixes
Aug 7, 2026
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47 changes: 47 additions & 0 deletions mdakits/trvdos/metadata.yaml
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project_name: trvdos

authors:
- https://github.com/HeydenLabASU-collab/trvdos/blob/main/AUTHORS.md

maintainers:
- HeydenLabASU

description:
An analysis module for calculating velocity autocorrelation functions (VACF) and velocity density of states (VDoS) from MD trajectories.

keywords:
- VDoS
- VACF

license: MIT

project_home: https://github.com/HeydenLabASU-collab/trvdos

documentation_home: https://trvdos.readthedocs.io/en/latest/

@orbeckst orbeckst Aug 7, 2026

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The docs (online and README) should contain a short explanation what problem the code solves and the key algorithmic ideas. A minimal usage example should also be included.

Minimal documentation: what your code does, how to install it, and how to use it

See section on docs in the MDAKit paper of what's ideal:

Describing what a given code does and how to use it is a key component of open sharing. Ideally a package would include a complete description of the entire codebase, including both API documentation and some kind of user guide with worked examples on how the code could be used in certain scenarios. Whilst this is recommended as best practices for an MDAKit, we recognize that this is not always feasible, especially in the early stages of development. Therefore, the minimum requirement for MDAKits is to have a readme file which details the key aspects of the MDAKit, such as what it is intended to do, how to install it, and a basic usage example.

@orbeckst orbeckst Aug 7, 2026

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Some of the badges in the README are not working properly, possibly related to HeydenLabASU-collab/trvdos#6


documentation_type: API + README

src_install:
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orbeckst marked this conversation as resolved.
- mamba install gsl
- pip install git+https://github.com/HeydenLabASU-collab/trvdos@main

import_name: trvdos

python_requires: ">=3.9"

mdanalysis_requires: ">=2.0.0"

run_tests:
- pytest --pyargs trvdos

test_dependencies:
- mamba install pytest

project_org: HeydenLabASU-collab

install:
- mamba install gsl
- pip install trvdos
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changelog: https://github.com/HeydenLabASU-collab/trvdos/blob/main/CHANGELOG.md