Science Score: 41.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
○codemeta.json file
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○.zenodo.json file
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✓DOI references
Found 3 DOI reference(s) in README -
○Academic publication links
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✓Committers with academic emails
2 of 7 committers (28.6%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (12.2%) to scientific vocabulary
Keywords
Repository
Basic Info
- Host: GitHub
- Owner: vahtras
- License: gpl-3.0
- Language: Python
- Default Branch: master
- Size: 62.1 MB
Statistics
- Stars: 6
- Watchers: 2
- Forks: 2
- Open Issues: 0
- Releases: 0
Topics
Metadata Files
README.md
Loprop for Dalton
This code is an implementation of the LoProp algorithm based on Gagliardi et al., JCP 121, 4494 (2004) for postprocessing calculation with Dalton (http://daltonprogram.org)
How to cite this software
LoProp for Dalton, Olav Vahtras (2014). http://dx.doi.org/10.5281/zenodo.13276
Requirements
A python installation with numpy and scipy libraries
Installation
pypi (recommended)
bash
$ pip install loprop
github
bash
$ git clone https://github.com/vahtras/loprop.git
$ cd loprop
$ pip install -r requirements.txt
This will automatically put loprop into your path.
Works with virtualenv and anaconda.
Test
With nose installed one can travers all tests which should give
``` $ pip install nose $ python -m nose
.......................................................................................................................................................................................................................................................................
Ran 263 tests in 12.499s
OK ```
Basic usage
To setup a Dalton calculation for postprocessing with loprop, a typical input file is as follows
**DALTON INPUT
.RUN RESP
*END OF GENERAL
**WAVE FUNCTION
.INTERFACE
.HF
**INTEGRAL
.NOSUP
.DIPLEN
.SECMOM
**RESPONSE
*LINEAR
.DIPLEN
*END OF
This is required for calculating atomic dipoles, quadrupoles and polarizabilities One-electron integral files are required that are not normally saved after a Dalton calculation. The dalton program should be executed with the following options
$ dalton -get "AOONEINT AOPROPER" hf h2o
A sample run with charges and isotropic polarizabilities is
$ loprop -f hf_h2o.tar.gz -l 0 -a 1
AU
3 0 1 1
1 0.000 0.000 0.698 -0.703 3.466
1 -1.481 0.000 -0.349 0.352 1.576
1 1.481 0.000 -0.349 0.352 1.576
generating a potential file, with local coordinates, charge and polarizability for each atom.
Owner
- Name: Olav Vahtras
- Login: vahtras
- Kind: user
- Location: Stockholm
- Company: KTH
- Repositories: 126
- Profile: https://github.com/vahtras
Professor of Theoretical Chemistry Software/Data Carpentry Instructor Co-editor of SciPy Lecture Notes
Citation (CITATION)
How to cite this software
=========================
@misc{Vahtras:13276,
author = {Olav Vahtras},
title = {LoProp for Dalton},
year = {2014},
doi = {10.5281/zenodo.13276},
url = {http://dx.doi.org/10.5281/zenodo.13276},
}
GitHub Events
Total
Last Year
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Olav Vahtras | v****s@k****e | 281 |
| Ignat Harczuk | i****e@g****m | 18 |
| Ignat Harczuk | h****k@k****e | 15 |
| Ignat Harczuk | i****e@g****e | 5 |
| Olav Vahtras | o****s@g****m | 1 |
| Roberto Di Remigio | r****r@u****m | 1 |
| Morten Noerby Pedersen | m****6@s****k | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 7 months ago
All Time
- Total issues: 1
- Total pull requests: 10
- Average time to close issues: 1 day
- Average time to close pull requests: 3 days
- Total issue authors: 1
- Total pull request authors: 2
- Average comments per issue: 1.0
- Average comments per pull request: 0.1
- Merged pull requests: 8
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- robertodr (1)
Pull Request Authors
- fishstamp82 (9)
- robertodr (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
-
Total downloads:
- pypi 3,484 last-month
- Total docker downloads: 14
-
Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 2
(may contain duplicates) - Total versions: 20
- Total maintainers: 2
pypi.org: loprop
LoProp: localized molecular properties
- Homepage: https://github.com/vahtras/loprop
- Documentation: https://loprop.readthedocs.io/
- License: GPLv3
-
Latest release: 0.3.5
published over 4 years ago
Rankings
Maintainers (2)
conda-forge.org: loprop
- Homepage: https://github.com/vahtras/loprop
- License: GPL-3.0-or-later
-
Latest release: 0.3.5
published over 4 years ago
Rankings
Dependencies
- daltools ==1.1.4 development
- h5py ==3.1.0 development
- pytest ==4.5.0 development
- pytest-cov ==2.7.1 development