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‎mdakits/QMzyme/metadata.yaml‎

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# QMzyme MDAKit
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# -------------
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#
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#------------------------------------------------------------
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# Required entries
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#------------------------------------------------------------
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## str: name of the project (the respository name)
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project_name: QMzyme
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## List(str): a link to the authors file (preferred) or a list of authors
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authors:
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- https://github.com/Klem-Research-Group/QMzyme#code-contributorsdevelopers
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## List(str): a list of maintainers
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## Please note these _must_ be GitHub handles
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## The maintainers will be tagged in issues if their MDAKit is failing.
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maintainers:
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- Klem-Research-Group
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- hklem
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- MirumKim
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## str: a free form description of the mdakit
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description:
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QM-based enzyme model generation and validation.
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## List(str): a list of keywords which describe the mdakit
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keywords:
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- theozyme
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- compuzyme
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- cluster
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- active-site
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- biocatalysis
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- enzyme-mechanisms
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- quantum-mechanics
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- QM-input
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## str: the license the mdakit falls under
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## See https://spdx.org/licenses/ for valid license specifiers
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license: MIT License
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## str: the link to the project's code
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## Please note that this is not limited to GitHub! Can be Gitlab, etc..
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project_home: https://github.com/Klem-Research-Group/QMzyme/
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## str: the link to the project's documentation
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documentation_home: https://qmzyme.readthedocs.io/
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## str: the type of documentation available [UserGuide, API, README]
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documentation_type: UserGuide + API
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## List(str): a list of commands to use when installing the mdakit from its
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## source code.
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src_install:
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- pip install git+https://github.com/Klem-Research-Group/QMzyme@main
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## str: the package name used to import the mdakit
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import_name: QMzyme
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## str: a specification for the range of Python versions supported by this MDAKit
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python_requires: ">=3.11"
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## str: a specification for the range of MDAnalysis versions supported by this MDAKit
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mdanalysis_requires: ">=2.0.0"
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## List(str): a list of commands to use when attempting to run the MDAKit's tests
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## If you package your tests inside your package then you can typically use the
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## pytest --pyargs MYPACKAGE
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## command as shown below.
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## Otherwise you need to include commands to make the tests available.
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## For example, if the tests are in the repository at the top level under `./tests`:
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## First use `git clone latest` to either clone the top commit for "development code" checks or check out
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## the latest tag for "latest release" checks. Then then run pytest:
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## - git clone latest
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## - pytest -v ./tests
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## Feel free to ask for advice on your pull request!
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run_tests:
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- pytest -v
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## List(str): a list of commands to use to install the necessary dependencies required
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## to run the MDAKit's tests.
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## The default below _might_ be sufficient or you might not even need MDAnalysisTests:
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## make sure that it is appropriate for how you run tests.
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test_dependencies:
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- git clone https://github.com/Klem-Research-Group/QMzyme
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- cd QMzyme
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- python -m pip install ".[test]"
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## str: the organisation name the MDAKit falls under
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project_org: Klem-Research-Group
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#------------------------------------------------------------
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# Optional entries
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#------------------------------------------------------------
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## List(str) a list of publications to cite when using the MDAKit
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## Links to scientific publications or stable URLs (typically of the form
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## https://doi.org/<DOI> or to a preprint server)
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publications:
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- TBD
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## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
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community_home: https://qmzyme.readthedocs.io/
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#------------------------------------------------------------
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# Required entries
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#------------------------------------------------------------
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## str: name of the project (the respository name)
8+
project_name: QMzyme
9+
10+
## List(str): a link to the authors file (preferred) or a list of authors
11+
authors:
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- https://github.com/Klem-Research-Group/QMzyme#code-contributorsdevelopers
13+
14+
## List(str): a list of maintainers
15+
## Please note these _must_ be GitHub handles
16+
## The maintainers will be tagged in issues if their MDAKit is failing.
17+
maintainers:
18+
- Klem-Research-Group
19+
- hklem
20+
- MirumKim
21+
22+
## str: a free form description of the mdakit
23+
description:
24+
QM-based enzyme model generation and validation.
25+
26+
## List(str): a list of keywords which describe the mdakit
27+
keywords:
28+
- theozyme
29+
- compuzyme
30+
- cluster
31+
- active-site
32+
- biocatalysis
33+
- enzyme-mechanisms
34+
- quantum-mechanics
35+
- QM-input
36+
37+
## str: the license the mdakit falls under
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## See https://spdx.org/licenses/ for valid license specifiers
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license: MIT License
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## str: the link to the project's code
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## Please note that this is not limited to GitHub! Can be Gitlab, etc..
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project_home: https://github.com/Klem-Research-Group/QMzyme/
44+
45+
## str: the link to the project's documentation
46+
documentation_home: https://qmzyme.readthedocs.io/
47+
48+
## str: the type of documentation available [UserGuide, API, README]
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documentation_type: UserGuide + API
50+
51+
## List(str): a list of commands to use when installing the mdakit from its
52+
## source code.
53+
src_install:
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- pip install git+https://github.com/Klem-Research-Group/QMzyme@main
55+
56+
## str: the package name used to import the mdakit
57+
import_name: QMzyme
58+
59+
## str: a specification for the range of Python versions supported by this MDAKit
60+
python_requires: ">=3.11"
61+
62+
## str: a specification for the range of MDAnalysis versions supported by this MDAKit
63+
mdanalysis_requires: ">=2.0.0"
64+
65+
## List(str): a list of commands to use when attempting to run the MDAKit's tests
66+
## If you package your tests inside your package then you can typically use the
67+
## pytest --pyargs MYPACKAGE
68+
## command as shown below.
69+
## Otherwise you need to include commands to make the tests available.
70+
## For example, if the tests are in the repository at the top level under `./tests`:
71+
## First use `git clone latest` to either clone the top commit for "development code" checks or check out
72+
## the latest tag for "latest release" checks. Then then run pytest:
73+
## - git clone latest
74+
## - pytest -v ./tests
75+
## Feel free to ask for advice on your pull request!
76+
run_tests:
77+
- pytest -v
78+
79+
## List(str): a list of commands to use to install the necessary dependencies required
80+
## to run the MDAKit's tests.
81+
## The default below _might_ be sufficient or you might not even need MDAnalysisTests:
82+
## make sure that it is appropriate for how you run tests.
83+
test_dependencies:
84+
- git clone https://github.com/Klem-Research-Group/QMzyme
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- cd QMzyme
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- python -m pip install ".[test]"
87+
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## str: the organisation name the MDAKit falls under
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project_org: Klem-Research-Group
90+
91+
#------------------------------------------------------------
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# Optional entries
93+
#------------------------------------------------------------
94+
95+
## List(str) a list of publications to cite when using the MDAKit
96+
## Links to scientific publications or stable URLs (typically of the form
97+
## https://doi.org/<DOI> or to a preprint server)
98+
#publications:
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# - TBD
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## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
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#community_home: https://qmzyme.readthedocs.io/
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