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doc fix: Fixed syntax error and added test for RST syntax
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charnley committed Nov 12, 2024
1 parent 1c1989f commit 4915291
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2 changes: 2 additions & 0 deletions .github/workflows/test.yml
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Expand Up @@ -28,3 +28,5 @@ jobs:
- run: pip install . -v
- run: make test python=python
- run: make format python=python
- run: make build python=python
- run: make test-dist python=python
3 changes: 3 additions & 0 deletions Makefile
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Expand Up @@ -29,6 +29,9 @@ format:
test:
${python} -m pytest -rs ./tests

test-dist:
${python} -m twine check dist/*

types:
${python} -m monkeytype run $$(which ${pytest}) ./tests
${python} -m monkeytype list-modules | grep ${pkg} | parallel -j${j} "${python} -m monkeytype apply {} > /dev/null && echo {}"
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24 changes: 16 additions & 8 deletions README.rst
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Expand Up @@ -88,47 +88,55 @@ How to cite

Please cite the representation that you are using accordingly.

- | **Implementation**
- **Implementation**

Toolkit for Quantum Chemistry Machine Learning,
https://github.com/qmlcode/qmllib, <version or git commit>

- | **FCHL19** ``generate_fchl19``
- **FCHL19** ``generate_fchl19``

FCHL revisited: Faster and more accurate quantum machine learning,
Christensen, Bratholm, Faber, Lilienfeld,
J. Chem. Phys. 152, 044107 (2020),
https://doi.org/10.1063/1.5126701

- | **FCHL18** ``generate_fchl18``
- **FCHL18** ``generate_fchl18``

Alchemical and structural distribution based representation for universal quantum machine learning,
Faber, Christensen, Huang, Lilienfeld,
J. Chem. Phys. 148, 241717 (2018),
https://doi.org/10.1063/1.5020710

- | **Columb Matrix** ``generate_columnb_matrix_*``
- **Columb Matrix** ``generate_columnb_matrix_*``

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning,
Rupp, Tkatchenko, Müller, Lilienfeld,
Phys. Rev. Lett. 108, 058301 (2012)
DOI: https://doi.org/10.1103/PhysRevLett.108.058301

- | **Bag of Bonds (BoB)** ``generate_bob``
- **Bag of Bonds (BoB)** ``generate_bob``

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies,
Hansen, Montavon, Biegler, Fazli, Rupp, Scheffler, Lilienfeld, Tkatchenko, Müller,
J. Chem. Theory Comput. 2013, 9, 8, 3404–3419
https://doi.org/10.1021/ct400195d

- | **SLATM** ``generate_slatm``
- **SLATM** ``generate_slatm``

Understanding molecular representations in machine learning: The role of uniqueness and target similarity,
Huang, Lilienfeld,
J. Chem. Phys. 145, 161102 (2016)
https://doi.org/10.1063/1.4964627

- | **ACSF** ``generate_acsf``
- **ACSF** ``generate_acsf``

Atom-centered symmetry functions for constructing high-dimensional neural network potentials,
Behler,
J Chem Phys 21;134(7):074106 (2011)
https://doi.org/10.1063/1.3553717

- | **AARAD** ``generate_aarad``
- **AARAD** ``generate_aarad``

Alchemical and structural distribution based representation for universal quantum machine learning,
Faber, Christensen, Huang, Lilienfeld,
J. Chem. Phys. 148, 241717 (2018),
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