No project description provided

Project description

PyVibDMC

A general purpose diffusion monte carlo code for studying vibrational problems

This package requires the following (all included with anaconda3):

NumPy
Matplotlib
h5py
A potential energy surface (PES) for a system of interest, which can be called using a Python function (See Documentation).
Possibly a compiler required for the potential energy surface (the tutorial potential uses gfortran)
Tutorial: make (on Linux systems, this is usually installed via the 'build-essential' or 'Development Tools' packages )

Features should be developed on branches. To create and switch to a branch, use the command

git checkout -b new_branch_name

To switch to an existing branch, use

git checkout branch_name

Copyright

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.

Thank you to the entire McCoy group for helping me talk through this code, with special acknowledgements to Mark Boyer and my advisor Anne McCoy

Project details

Release history Release notifications | RSS feed

1.3.9

Sep 26, 2024

1.3.8

Sep 26, 2024

1.3.7

Jun 17, 2022

1.3.6

Jan 18, 2022

1.3.5

Jan 12, 2022

1.3.4

Dec 16, 2021

1.3.3

Dec 10, 2021

1.3.2

Nov 23, 2021

1.3.1

Oct 29, 2021

1.3.0

Oct 5, 2021

1.2.3

Sep 28, 2021

1.2.2

Sep 21, 2021

1.2.1

Aug 4, 2021

1.2.0

Jul 1, 2021

1.1.9

Jun 23, 2021

1.1.8

Apr 15, 2021

1.1.7

Mar 4, 2021

1.1.6

Jan 29, 2021

1.1.5

Jan 26, 2021

1.1.4

Jan 12, 2021

1.1.3

Dec 17, 2020

1.1.2

Dec 17, 2020

This version

1.1.1

Dec 16, 2020

1.1.0

Dec 11, 2020

1.0.3

Nov 24, 2020

1.0.2

Nov 10, 2020

1.0.1

Nov 3, 2020

Download files

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

Source Distribution

pyvibdmc-1.1.1.tar.gz (30.4 MB view details)

Uploaded Dec 16, 2020 Source

Built Distribution

pyvibdmc-1.1.1-py3-none-any.whl (30.4 MB view details)

Uploaded Dec 16, 2020 Python 3

File details

Details for the file pyvibdmc-1.1.1.tar.gz.

File metadata

Download URL: pyvibdmc-1.1.1.tar.gz
Upload date: Dec 16, 2020
Size: 30.4 MB
Tags: Source
Uploaded using Trusted Publishing? No
Uploaded via: twine/3.2.0 pkginfo/1.4.2 requests/2.23.0 setuptools/49.3.1 requests-toolbelt/0.8.0 tqdm/4.48.2 CPython/3.8.6

File hashes

Hashes for pyvibdmc-1.1.1.tar.gz
Algorithm	Hash digest
SHA256	`a4f7c57aca3fbdb30d51dea41f8555206a00d4853dcd64e8f292d30701ed3364`
MD5	`054635383f4982fd58d08bb96519ee7c`
BLAKE2b-256	`287b9c5ac7f4c823b9845d4ca16dc7ccb1825e1b34faa0bc50980e7dab8a6204`

See more details on using hashes here.

File details

Details for the file pyvibdmc-1.1.1-py3-none-any.whl.

File metadata

Download URL: pyvibdmc-1.1.1-py3-none-any.whl
Upload date: Dec 16, 2020
Size: 30.4 MB
Tags: Python 3
Uploaded using Trusted Publishing? No
Uploaded via: twine/3.2.0 pkginfo/1.4.2 requests/2.23.0 setuptools/49.3.1 requests-toolbelt/0.8.0 tqdm/4.48.2 CPython/3.8.6

File hashes

Hashes for pyvibdmc-1.1.1-py3-none-any.whl
Algorithm	Hash digest
SHA256	`aa8ba1737ab16274a90812d1bf4167cbb236024c12a131286cd807d635b1164e`
MD5	`bf9b360d1cbeb96659631fc69fadec66`
BLAKE2b-256	`2ff8b9d4c3ea4e121700ec2c0cb9eea1d067d5f014f13c93dc5cbe4d27253aea`