zhubonan / airsspy Goto Github PK
View Code? Open in Web Editor NEWPython bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
License: GNU General Public License v2.0
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
License: GNU General Public License v2.0
Based on the code from #https://github.com/zhubonan/airsspy/blob/master/examples/example-1.1.ipynb
and the required information for binaries on #https://airss-docs.github.io/tutorials/examples/#example-108, I wrote the pp in the following way, which works.
pp = "2 12 6 5\nAl S\n# Epsilon\n1.00 1.50\n0.50\n# Sigma\n2.00 1.60\n1.76"
But changing the pp so that ternaries are considered:
pp = "3 12 6 5\nAg Sn S\n# Epsilon\n1.00 1.50\n0.50\n# Sigma\n2.00 1.60\n1.76" does not work. Where is the mistake and how are the numbers for epsilon and sigma read and related to the atoms?
Thanks in advance
Is it possible to build the cell with the following arguments? If possible, a concrete example will be very helpful. Thanks a lot!
#VARVOL=15
#SPECIES=A%NUM=4,B%NUM=1
#NFORM=2
#MINSEP=1.5
Such as MINSEP SLACK SYMM XAMP.
I read the Buildcell Manual, but the documentation is not complete.
https://airss-docs.github.io/technical-reference/buildcell-manual/
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.