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fix dependencies version number, add new folders to README
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pm-blanco committed Mar 7, 2024
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Expand Up @@ -4,12 +4,12 @@ pyMBE provides tools to facilitate building up molecules with complex architectu

## Dependencies

- [ESPResSo](https://espressomd.org/wordpress/) v4.2.1
- [Pint](https://pint.readthedocs.io/en/stable/) v0.20.01
- [Pandas](https://pandas.pydata.org/) v1.5.3
- [Pint-Pandas](https://pypi.org/project/Pint-Pandas/) v0.5
- [Numpy](https://numpy.org/)
- [SciPy](https://scipy.org/)
- [ESPResSo](https://espressomd.org/wordpress/) =4.2.1
- [Pint](https://pint.readthedocs.io/en/stable/) >=0.20.01
- [Pandas](https://pandas.pydata.org/) >=1.5.3
- [Pint-Pandas](https://pypi.org/project/Pint-Pandas/) >=0.3
- [Numpy](https://numpy.org/) >=1.23
- [SciPy](https://scipy.org/)
- [pdoc](https://pdoc.dev/) (for building the docs)

## Branches
Expand All @@ -22,10 +22,12 @@ A deprecated version of pyMBE compatible with ESPResSo v4.1.4 (under the histori
- `figs/`: folder with various images used in the tutorials of pyMBE.
- `handy_scripts/`: folder with various handy scripts and libraries.
- `logo/`: folder with the logo of pyMBE.
- `mantainer/`: folder with various scripts used by the mantainers.
- `reference_data/`: folder with various reference data set used to validate pyMBE.
- `reference_parameters/`: folder with various sets of parameters from previous works.
- `sample_scripts/`: folder with various sample scripts showcasing how to use pyMBE to setup different systems.
- `tests/`: folder with several test scripts to check that new developments do not break pyMBE.
- `testsuite/`: folder with several test scripts and data for continous integration of the library.
- `tutorials/`: folder with the available tutorials on pyMBE.
- `visualization/`: folder with helper scripts to aid the visualization of vtf trajectories from constant pH and Grand reaction simulations with [VMD](https://www.ks.uiuc.edu/Research/vmd/).
- `AUTHORS.md`: list of authors and contributors of pyMBE.
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