Metadata-Version: 2.1
Name: gmsfile
Version: 0.1.4
Summary: A converter from XYZ to GAMESS file
Home-page: https://github.com/amardrylab/gmsfile3
Author: Gourab Kanti Das
Author-email: gourabkanti.das@visva-bharati.ac.in
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.0
Description-Content-Type: text/markdown

## XYZ to GAMESS file converter
This is a simple package You can use it by calling

>   from gmsfile import gms

>   mol=gms("mol.xyz")

>   mol.runtyp("opt")

    mol.basis('6-31G*')

>   mol.writefile("mol.inp")


This will convert your xyz file to a gamess input file that you can run
in GAMESS for optimization of a molecule.


