libecpint
libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials - Published in JOSS (2021)
Science Score: 100.0%
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 14 DOI reference(s) in README and JOSS metadata -
✓Academic publication links
Links to: joss.theoj.org, zenodo.org -
✓Committers with academic emails
3 of 19 committers (15.8%) from academic institutions -
○Institutional organization owner
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✓JOSS paper metadata
Published in Journal of Open Source Software
Keywords from Contributors
Repository
A C++ library for the efficient evaluation of integrals over effective core potentials.
Basic Info
- Host: GitHub
- Owner: robashaw
- License: mit
- Language: C++
- Default Branch: master
- Size: 23.7 MB
Statistics
- Stars: 28
- Watchers: 2
- Forks: 16
- Open Issues: 11
- Releases: 9
Metadata Files
README.md
Libecpint 1.0.7
Libecpint is a C++ library for the efficient evaluation of integrals over ab initio effective core potentials, using a mixture of generated, recursive code and Gauss-Chebyshev quadrature. It is designed to be standalone and generic, and is now in its first stable release. If you experience any problems please raise an issue here; contributions and suggestions are also welcome.
Contributing
Contributions are welcomed, either in the form of raising issues or pull requests on this repo. Please take a look at the Code of Conduct before interacting, which includes instructions for reporting any violations.
New in first full release
- Analytical 1st and 2nd derivatives;
- Integration now >10x faster;
- New, high level API, with ECP library;
- Automated testing suite.
Patch 1
- Bug fix in screening of on-ECP type 2 integrals
- Improvements in CMake build steps, thanks to nabbelbabbel/moritzBens
Patch 2
- Fix for memory leaks in derivative routines
- Minor changes to CMake files
Patch 3
- Fix bug in radial type 1 integrals where quadrature could fail to converge
- Const correctness throughout, should allow for parallelisation
- Minor updates to docs
Patch 4
- Code generation now takes considerably less time and memory; MAX_L=8 takes ~35 seconds, peaking at 1.5GB of memory (joint effort with Thomas Dresselhaus and Peter Bygrave)
- This will be the final patch before v1.1
Dependencies
- A modern C++ compiler, at least C++11 standard library is required. This has been tested with:
- gcc (v6.3.0 and above)
- clang (v10.0.0 and above), you may need the CXX flag "-std=c++14"
- icpc (v20.2.1), may also need the CXX flag "-std=c++14"
- CMake/CTest build tools (v3.12 and higher)
- Python (2.7 or above, including 3 and higher)
Additionally, if you wish to regenerate the radial code (see below), Python >=3.6 is required with numpy and sympy.
Documentation
Please refer to the main documentation here.
Examples
There is also a working example in the example folder, with instructions of how to build and link against the library. Please also the API tests in tests/lib/
Acknowledging usage
If you use this library in your program and find it helpful, that's great! Any feedback would be much appreciated. If you publish results using this library, please consider citing the following papers detailing the implementation and the library, respectively:
R. A. Shaw, J. G. Hill, J. Chem. Phys. 147, 074108 (2017); doi: 10.1063/1.4986887
R. A. Shaw, J. G. Hill, J. Open Source Softw. 6, 3039 (2021); doi: 10.21105/joss.03039
Full bibtex citations can be found in CITATION in the main directory.
Owner
- Name: Robert Shaw
- Login: robashaw
- Kind: user
- Location: Sheffield, United Kingdom
- Website: https://www.rashaw.net
- Twitter: robertshaw383
- Repositories: 3
- Profile: https://github.com/robashaw
Postdoc at University of Sheffield via Melbourne. Mathematician / theoretical chemist
JOSS Publication
libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials
Authors
Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK
Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK
Editor
Jack Poulson
Tags
computational chemistryCitation (CITATION)
CITATION FOR LIBECPINT
If you use this library in your program and find it helpful, that's great! Any feedback would be much appreciated. If you publish results using this library, please consider citing the following paper detailing the implementation:
R. A. Shaw, J. G. Hill, J. Chem. Phys. 147, 074108 (2017)
The literature citation in bibtex format is:
@article{Shaw2017,
author = {Shaw, Robert A. and Hill, J. Grant},
doi = {10.1063/1.4986887},
issn = {0021-9606},
journal = {The Journal of Chemical Physics},
month = {aug},
number = {7},
pages = {074108},
title = {{Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials}},
url = {http://aip.scitation.org/doi/10.1063/1.4986887},
volume = {147},
year = {2017}
}
The following JOSS paper formally presents the library:
R. A. Shaw, J. G. Hill, J. Open Source Softw. 6, 3039 (2021)
@article{Shaw2021,
author = {Robert A. Shaw and J. Grant Hill},
doi = {10.21105/joss.03039},
journal = {Journal of Open Source Software},
publisher = {The Open Journal},
number = {60},
pages = {3039},
title = {libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials},
url = {https://doi.org/10.21105/joss.03039},
volume = {6},
year = {2021}
}
Please also remember to include citations for the methods, basis sets and ECPs you use!
GitHub Events
Total
- Issues event: 3
- Issue comment event: 1
Last Year
- Issues event: 3
- Issue comment event: 1
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Robert Shaw | r****w@R****l | 52 |
| Robert Shaw | r****3@g****m | 13 |
| Thomas Dresselhaus | t****s@e****i | 7 |
| Robert Shaw | r****1@s****k | 6 |
| Eisuke Kawashima | e****m | 4 |
| Christoph Junghans | j****s@l****v | 4 |
| Lori A. Burns | l****s@g****m | 3 |
| Jens | j****r@g****m | 3 |
| Robert Shaw | r****w@R****e | 3 |
| Robert Shaw | r****w@r****t | 3 |
| Jan Unsleber | j****r@p****h | 2 |
| Eric Berquist | e****t@g****m | 2 |
| Andy Simmonett | a****t@g****m | 1 |
| Grant Hill | 3****l | 1 |
| pk | pk@v****t | 1 |
| Robert Shaw | r****w@r****t | 1 |
| Bjoern Baumeier | b****r@v****g | 1 |
| J. Emiliano Deustua | e****a@g****m | 1 |
| Peter Bygrave | p****e | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 27
- Total pull requests: 38
- Average time to close issues: 25 days
- Average time to close pull requests: 21 days
- Total issue authors: 14
- Total pull request authors: 15
- Average comments per issue: 2.04
- Average comments per pull request: 1.95
- Merged pull requests: 31
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 0
- Average time to close issues: 3 months
- Average time to close pull requests: N/A
- Issue authors: 2
- Pull request authors: 0
- Average comments per issue: 1.0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- junghans (6)
- JensWehner (4)
- robashaw (3)
- felipeZ (2)
- lorenzo-rovigatti (2)
- PeterKraus (2)
- thomas-dresselhaus (1)
- jkn93 (1)
- musicinmybrain (1)
- FreemanTheMaverick (1)
- daeho-ro (1)
- mbanck (1)
- loriab (1)
- JonathonMisiewicz (1)
Pull Request Authors
- junghans (8)
- robashaw (5)
- loriab (4)
- JensWehner (4)
- e-kwsm (4)
- thomas-dresselhaus (3)
- nabbelbabbel (2)
- berquist (2)
- jkn93 (1)
- edeustua (1)
- JGrantHill (1)
- baumeier (1)
- andysim (1)
- peterbygrave (1)
- PeterKraus (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 4
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Total downloads:
- homebrew 31 last-month
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Total dependent packages: 2
(may contain duplicates) -
Total dependent repositories: 1
(may contain duplicates) - Total versions: 17
proxy.golang.org: github.com/robashaw/libecpint
- Documentation: https://pkg.go.dev/github.com/robashaw/libecpint#section-documentation
- License: mit
-
Latest release: v1.0.7
published about 4 years ago
Rankings
spack.io: libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
- Homepage: https://github.com/robashaw/libecpint
- License: []
-
Latest release: 1.0.5
published almost 4 years ago
Rankings
formulae.brew.sh: libecpint
Library for the efficient evaluation of integrals over effective core potentials
- Homepage: https://github.com/robashaw/libecpint
- License: MIT
-
Latest release: 1.0.7
published over 2 years ago
Rankings
conda-forge.org: libecpint
Libecpint is a C++ library for the efficient evaluation of integrals over ab initio effective core potentials, using a mixture of generated, recursive code and Gauss-Chebyshev quadrature. It is designed to be standalone and generic, and is now in its first stable release. If you experience any problems please raise an issue here; contributions and suggestions are also welcome.
- Homepage: https://github.com/robashaw/libecpint
- License: MIT
-
Latest release: 1.0.7
published about 4 years ago
Rankings
Dependencies
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- exhale *
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