Metadata-Version: 2.1
Name: pyeqeq
Version: 0.0.7
Summary: Charge equilibration method for crystal structures
Home-page: UNKNOWN
Author: EQeq developers
Author-email: "kevin.jablonka@epfl.ch"
License: "GPL"
Description: # EQeq
        
        Charge equilibration method for crystal structures.
        
        Modified version, which allows specifying additional parameters:
        
        - `lambda` (default: 1.2) The dielectric screening parameter. Corresponds to eps_eff = 1.67
        - `hI0` (default: -2.0) The electron affinity of hydrogen
        - `chargePrecision` (default: 3) Number of digits to use for point charges
        - `method` (default: "ewald", alternative: "nonperiodic") Method to compute the Coulombic interaction
        - `mR` (default: 2) Number of "expansion" unit cells to consider in periodic calculation ("real space"). 2 => 5x5x5
        - `mK` (default: 2) Number of "expansion" unit cells to consider in periodic calculation ("frequency space"). 2 => 5x5x5
        - `eta` (default: 50) Ewald splitting parameter
        - `ionizationdata` (default: [ionizationdata.dat](data/ionizationdata.dat)) File with ionization potentials and electron affinities. Default data are
          EA: experimental, [T.Andersen et al., 1999](http://aip.scitation.org/doi/10.1063/1.556047)
          IP: experimental, [C.E.Moore, 1970](https://nvlpubs.nist.gov/nistpubs/Legacy/NSRDS/nbsnsrds34.pdf)
        - `chargecenters` (default: [chargecenters.dat](data/chargecenters.dat)) File with common oxidation states (lowered, if missing ionizationdata)
        
        ## Installation
        
        ```bash
        pip install pyeqeq
        ```
        
        ## Usage
        
        ### Command line interface
        
        To run the HKUST-1 example:
        
        ```bash
        eqeq examples/HKUST1/HKUST1.cif -o examples/HKUST1/HKUST1_w_charge.cif
        ```
        
        ### Python interface
        
        ```python
        from pyeqeq import run_on_cif
        run_on_cif("examples/HKUST1/HKUST1.cif")
        ```
        
        ## Summary
        
        The source code in this program demonstrates the charge equilibration method described
        in the accompanying paper. The purpose of the source code provided is to be
        minimalistic and do "just the job" described. In practice, you may wish to add various
        features to the source code to fit the particular needs of your project.
        
        ### Major highlights of program:
        
        - Obtains charges for atoms in periodic systems without iteration
        - Can use non-neutral charge centers for more accurate point charges
        - Designed for speed (but without significant code optimizations)
        
        ### Features not implemented but that you may want to consider adding:
        
        - Spherical cut-offs (for both real-space and reciprocal-space sums)
        - An iterative loop that guesses the appropriate charge center (so the user does not have to guess)
        - Ewald parameter auto-optimization
        - Various code optimizations
        
        
        ## Authors 
        
        [Original implementation by  Christopher E. Wilmer, Randall Q. Snurr (advisor), Hansung Kim (car output), Patrick Fuller (streaming functionality), Louis Knapp (json output)](https://github.com/numat/EQeq). [Updated by Daniele Ongari](https://github.com/danieleongari/EQeq).
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.7
Description-Content-Type: text/markdown
