gmsfile

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.

License
- OSI Approved :: MIT License
Operating System
- OS Independent
Programming Language
- Python :: 3.7

Metadata

License
- OSI Approved :: MIT License
Operating System
- OS Independent
Programming Language
- Python :: 3.7

Release files for gmsfile 0.1.4

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Source distribution (sdist)

Source distribution for gmsfile 0.1.4
File	Size	Uploaded	Provenance
gmsfile-0.1.4.tar.gz	3.1 kB	Nov 23, 2019	Without provenance	Details

Built distribution (wheel)

Table of built distributions (wheels) for gmsfile 0.1.4
File	Interpreter	ABI	Platform	Reset
gmsfile-0.1.4-py3-none-any.whl 5.5 kB Nov 23, 2019 Without provenance	Python 3	none	any	Details

Total release size: 8.5 kB

Release files / gmsfile-0.1.4.tar.gz

Download URL	gmsfile-0.1.4.tar.gz
Size	3.1 kB
Tags	Source
SHA-256 checksum How to use checksums	`0fb8a82584d5f40bd3ec0c5e16236c1e1c6ba4606a891b6176a6f87d77309e58`
BLAKE2b-256 checksum How to use checksums	`8b2463a6497166363491e83a5f19776d5eb94c238df9b6011496c4a4552badb3`
Upload date	Nov 23, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.15.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.6.0 requests-toolbelt/0.9.1 tqdm/4.39.0 CPython/3.5.3`

Release files / gmsfile-0.1.4-py3-none-any.whl

Download URL	gmsfile-0.1.4-py3-none-any.whl
Size	5.5 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`2963389d2a08d76a62ecdbca8481070f6c76ce8d2b232c05530a88d352af4d53`
BLAKE2b-256 checksum How to use checksums	`f5c38bd27c8dccdba7af9a090658fc134c4023561a9c1d8c98deb0c0f4bc7c5e`
Upload date	Nov 23, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.15.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.6.0 requests-toolbelt/0.9.1 tqdm/4.39.0 CPython/3.5.3`

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