From 5698040cbe8262d7ea899a295a07d18fde660a5d Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" Date: Wed, 1 Mar 2017 11:51:27 +0000 Subject: [PATCH] v0.2 release --- CHANGELOG.md | 1 + README.md | 8 ++++++++ setup.py | 2 +- 3 files changed, 10 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a66a47b..7956417 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -15,6 +15,7 @@ The changelog format is inspired by [keep-a-changelog](https://github.com/olivie ## [Unreleased] - Fix broken get-spacegroup interface +- Add reader/converter for ATAT SQS files ## 0.1 - 2016-11-4 diff --git a/README.md b/README.md index 970e574..966483a 100644 --- a/README.md +++ b/README.md @@ -62,6 +62,14 @@ Copy the current directory to a specified remote server. The server accounts must be set up in sendto.conf. This is a convenience tool for copying files around, and does not submit to a queue. +sqs-read (ATAT SQS file reader) +------------------------------- + +Read a "bestsqs.out" file as generated by the +[ATAT mcsqs](https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/manual/node46.html) +tool. Print to standard output, optionally write +file or open ASE GUI. + vasp-charge (Electron counting) ------------------------------- diff --git a/setup.py b/setup.py index 8346fc2..1c2557f 100644 --- a/setup.py +++ b/setup.py @@ -9,7 +9,7 @@ setup( name='mctools', - version='1.0.0', + version='0.2.0', description='Convenience tools for computational materials chemistry', long_description=""" Just a few handy scripts using ASE.