Skip to main content

A converter from XYZ to GAMESS file

Project description

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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

gmsfile-0.1.4.tar.gz (3.1 kB view hashes)

Uploaded source

Built Distribution

gmsfile-0.1.4-py3-none-any.whl (5.5 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page