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Add MD-SAPT to MDAKits #47

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Add MD-SAPT to MDAKits #47

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e402a16
Create metadata.yaml
ALescoulie Apr 17, 2023
ac07c21
Update metadata.yaml
orbeckst Sep 18, 2023
4f2f9ed
install mdsapt properly
orbeckst Sep 18, 2023
1a67667
get tests from checked out source
orbeckst Sep 18, 2023
7dd677c
Merge branch 'MDAnalysis:main' into main
ALescoulie Jun 24, 2024
f6f007f
add conda-forge install
ALescoulie Jun 24, 2024
d30ea9d
make src-install into a list
ALescoulie Jun 24, 2024
2001829
fix test dependencies
ALescoulie Jun 24, 2024
a01a628
fix comma typo in test deps install
ALescoulie Jul 2, 2024
840e2a5
Update mdakits/mdsapt/metadata.yaml
orbeckst Jul 2, 2024
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64 changes: 64 additions & 0 deletions mdakits/mdsapt/metadata.yaml
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# Required entries
## str: name of the project (the respository name)
project_name: MD-SAPT
## List(str): a list of authors (or a link to the authors file)
authors:
- Alia Lescoulie
- Astrid Yu
- Ashley Ringer McDonald
## List(str): a list of maintainers
maintainers:
- Alia Lescoulie
- Astrid Yu
- Ashley Ringer McDonald
## str: a free form description of the mdakit
description:
SAPT calculations on MD data using Psi4
## List(str): a list of keywords which describe the mdakit
keywords:
- SAPT
- protein
- quantum
## str: the license the mdakit falls under
license: GPL-3.0-or-later
## str: the link to the project's code
project_home: https://github.com/calpolyccg/MDSAPT
## str: the link to the project's documentation
documentation_home: https://mdsapt.readthedocs.io
## str: the type of documentation available [UserGuide, API, README]
documentation_type: UserGuide + API

# Optional entries
## List(str): a list of commands to use when installing the latest
## release of the code. Note: only one installation method can currently
## be defined. We suggest using conda/mamba where possible.
install:
- mamba install -c conda-forge mdsapt
## List(str): a list of commands to use when installing the mdakit from its
## source code.
src_install:
# required dependencies from environment.yaml
- mamba install -c conda-forge "psi4>= 1.9.1" "mdanalysis >=2.7.0" "rdkit >=2023.09.5" "openmm >=8.1.1" "pdbfixer >=1.9" numpy click pandas pyarrow pyyaml
- pip install git+https://github.com/calpolyccg/MDSAPT@master
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Note that the „develop“ CI installs your source (ie your master branch) and tests against the MDAnalysis develop branch! That’s the configuration to check for the segfault.

## str: the package name used to import the mdakit
import_name: mdsapt
## str: a specification for the range of Python versions supported by this MDAKit
python_requires: ">=3.8"
## str: a specification for the range of MDAnalysis versions supported by this MDAKit
mdanalysis_requires: ">=2.0.0"
## List(str): a list of commands to use when attempting to run the MDAKit's tests
run_tests:
- git clone latest
- pytest -v ./mdsapt/tests
## List(str): a list of commands to use to install the necessary dependencies required
## to run the MDAKit's tests
test_dependencies:
- mamba install pytest pytest-cov
project_org: Cal Poly Computational Chemistry Group
## str: the development status of the MDAKit
development_status: Mature
## List(str) a list of publications to cite when using the MDAKit
publications:
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paper published?

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not yet, were working on it

community_home:
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Maybe enable GitHub discussions on https://github.com/calpolyccg/MDSAPT ??

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I enabled discussions

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Can you add an link to discussions?

## str: a link to the MDAKit's changelog
changelog: https://github.com/calpolyccg/MDSAPT/releases
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