Metadata-Version: 2.2
Name: raspalib
Version: 3.1.0
Summary: A general purpose classical simulation package
Author: Drs. Youri Ran, University of Amsterdam, Drs. Shrinjay Sharma, Delft University of Technology, Drs. Zhao Li, Northwestern University, Prof. Sofia Calero, Eindhoven University of Technology, Prof. Thijs Vlugt, Delft University of Technology, Prof. Randall Q. Snurr, Northwestern University
Author-Email: "Dr. David Dubbeldam, University of Amsterdam" <d.dubbeldam@uva.nl>
License: The MIT License (MIT)
         
         Copyright (c) 2023 David Dubbeldam, Sofia Calero, Thijs Vlugt, and Randall Q. Snurr.
         
          D.Dubbeldam@uva.nl      https://www.uva.nl/en/profile/d/u/d.dubbeldam/d.dubbeldam.html
          S.Calero@tue.nl         https://www.tue.nl/en/research/researchers/sofia-calero/
          t.j.h.vlugt@tudelft.nl  http://homepage.tudelft.nl/v9k6y
          snurr@northwestern.edu  http://zeolites.cqe.northwestern.edu/
         
          Permission is hereby granted, free of charge, to any person
          obtaining a copy of this software and associated documentation
          files (the "Software"), to deal in the Software without
          restriction, including without limitation the rights to use,
          copy, modify, merge, publish, distribute, sublicense, and/or sell
          copies of the Software, and to permit persons to whom the
          Software is furnished to do so, subject to the following
          conditions:
         
          The above copyright notice and this permission notice shall be
          included in all copies or substantial portions of the Software.
         
          THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
          EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES
          OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
          NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
          HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
          WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
          FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
          OTHER DEALINGS IN THE SOFTWARE.
         
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Typing :: Typed
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: C++
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries
Project-URL: Documentation, https://iraspa.github.io/RASPA3/
Project-URL: Repository, https://github.com/iRASPA/RASPA3
Requires-Python: >=3.9
Description-Content-Type: text/markdown

<h1 align="center">
  <br>
  <a href="https://github.com/iRASPA/raspa3"><img src="https://avatars.githubusercontent.com/u/46400041?s=200&v=4" alt="Markdownify" width="200"></a>
  <br>
  RASPA3
  <br>
</h1>

<h4 align="center">This software is a general purpose classical simulation package.</h4>

<p align="center">It has been developed at the University of Amsterdam (Amsterdam, The Netherlands) during 2022/2026 in active collaboration with Eindhoven University of Technology (Eindhoven, Netherlands), Delft University of Technology (Delft, The Netherlands), and Northwestern University (Evanston, USA).</p>

<p align="center">
  <a href="https://github.com/iRASPA/raspa3/releases">
<img alt="GitHub Actions Workflow Status" src="https://img.shields.io/github/actions/workflow/status/iRASPA/RASPA3/create-release.yml">
  </a>
  <a href="https://github.com/iRASPA/raspa3/issues"><img alt="GitHub Issues or Pull Requests" src="https://img.shields.io/github/issues/iRASPA/raspa3">
</a>
 <a href="https://iRASPA.github.io/RASPA3"><img alt="Documentation" src="https://img.shields.io/badge/documentation-blue">
 </a>
 <a href="https://github.com/iRASPA/RASPA3/actions/workflows/unit-test.yml"><img alt="Unittests" src="https://github.com/iraspa/raspa3/actions/workflows/unit-test.yml/badge.svg">
 </a>
</p>

<p align="center">
  •
  <a href="#authors">Authors</a> •
  <a href="#contributors">Contributors</a> •
  <a href="#running">Running</a> •
  <a href="#python">Python</a> •
  <a href="#dependencies">Dependencies</a> •
</p>

# Authors

Drs. Youri Ran, University of Amsterdam<br>
Drs. Shrinjay Sharma, Delft University of Technology<br>
Dr. Salvador R.G. Balestra, Universidad Pablo de Olavide<br>
Drs. Zhao Li, Northwestern University<br>
Prof. Sofia Calero,  Eindhoven University of Technology<br>
Prof. Thijs Vlugt, Delft University of Technology<br>
Prof. Randall Q. Snurr, Northwestern University<br>
Dr. David Dubbeldam, University of Amsterdam

# Contributors

Olivier Marchand, equitable binning and site resolved density grid support<br>
Alvaro Vazquez Mayagoitia, Argonne National Lab, contribution to openmp-implementation discussion<br>
Anserme, better README.md and packaging

# Citing RASPA3

Y.A. Ran, S. Sharma, S.R.G. Balestra, Z. Li, S. Calero, T.J.H. Vlugt, R.Q. Snurr, D. Dubbeldam, _"RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids"_, **2024**, J. Chem. Phys., 161, 114106, [DOI](https://doi.org/10.1063/5.0226249)

# Running

```
cd examples/basic/1_mc_methane_in_box
./run
```

# Implemented so far
- rigid molecules and rigid framework
- multiple systems, box or framework
- grand canonical ensemble (CBMC, CFCMC, and CB/CFCMC)
- Gibbs ensemble (CBMC, CFCMC, and CB/CFCMC)
- Monte Carlo NPT ensemble
- transition matrix Monte Carlo
- Molecular Dynamics NVT ensemble (Nose-Hoover thermostat)
- binary restart
- blocking pockets
- PDB-movies, energy histograms, number of molecule histograms
- RDF, MSD-order-N, VACF, density grids (cube files)
- charge equilibration
- MC/MD hybrid move
- tail-corrections for CFCMC
- grids for rigid frameworks
- writing and reading restart-files
- external field interpolation grids

# Experimental
- flexible molecules (CBMC)
- partial insertion move

# Todo-list
- flexible molecules (MD)
- zeo++-type calculations
- flexible frameworks
- reaction ensemble
- identity change
- polarization
- cell-lists for rigid frameworks
- partial molar volumes
- partial molar enthalpies/volumes
- optimization
- elastic constants
- HDF5 property writing
