diff --git a/x/XCrySDen/XCrySDen-1.6.2-intel-2022a.eb b/x/XCrySDen/XCrySDen-1.6.2-intel-2022a.eb index 3b86c813..b2845294 100644 --- a/x/XCrySDen/XCrySDen-1.6.2-intel-2022a.eb +++ b/x/XCrySDen/XCrySDen-1.6.2-intel-2022a.eb @@ -1,16 +1,19 @@ -# IT4Innovations 2022 -# JK +# Institution: IT4Innovations National Supercomputing Center, Czech Republic +# Author: Jakub Kropacek +# License: GPLv3 +# Year: 2022 name = 'XCrySDen' version = '1.6.2' homepage = "http://www.xcrysden.org/" -description = """ -XCrySDen is a crystalline and molecular structure visualisation program aiming -at display of isosurfaces and contours, which can be superimposed on -crystalline structures and interactively rotated and manipulated. -""" docurls = "http://www.xcrysden.org/Documentation.html" +description = """ +XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces +and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. +It also possesses some tools for analysis of properties in reciprocal space such as interactive selection +of k-paths in the Brillouin zone for the band-structure plots, and visualisation of Fermi surfaces. +""" toolchain = {'name': 'intel', 'version': '2022a'} diff --git a/x/XCrySDen/XCrysDen-1.6.2-no-bwidget-tcl-download.patch b/x/XCrySDen/XCrysDen-1.6.2-no-bwidget-tcl-download.patch index 18cfa4f8..2a09c6e4 100644 --- a/x/XCrySDen/XCrysDen-1.6.2-no-bwidget-tcl-download.patch +++ b/x/XCrySDen/XCrysDen-1.6.2-no-bwidget-tcl-download.patch @@ -1,3 +1,9 @@ +# Institution: IT4Innovations National Supercomputing Center, Czech Republic +# Author: Jakub Kropacek +# License: GPLv3 +# Year: 2022 +# +# Do not download and build own BWidget and Tcl; use modules instead. diff -Nru xcrysden-1.6.2.orig/Makefile xcrysden-1.6.2/Makefile --- xcrysden-1.6.2.orig/Makefile 2022-08-23 08:23:59.130921000 +0200 +++ xcrysden-1.6.2/Makefile 2022-08-23 08:39:27.632777181 +0200