From d7e46cf3a9b9aacaeaaec798aafdfefeee679761 Mon Sep 17 00:00:00 2001 From: easybuild <you@example.com> Date: Mon, 28 Aug 2023 08:45:03 +0200 Subject: [PATCH] Mon, 28 Aug 2023 08:45:03 +0200 --- karolina.csv | 1 + karolina.md | 1 + 2 files changed, 2 insertions(+) diff --git a/karolina.csv b/karolina.csv index 733d704b..c89d20d9 100644 --- a/karolina.csv +++ b/karolina.csv @@ -2003,6 +2003,7 @@ xorg-macros/1.19.3-GCCcore-11.3.0,1 xorg-macros/1.19.3-GCCcore-12.2.0,1 xprop/1.2.5-GCCcore-10.2.0,1 xprop/1.2.5-GCCcore-10.3.0,1 +xtb/6.5.1-foss-2022a,1 Xvfb/1.20.11-GCCcore-10.3.0,1 Xvfb/1.20.9-GCCcore-10.2.0,1 xxd/8.2.4220-GCCcore-10.3.0,1 diff --git a/karolina.md b/karolina.md index 4def193a..97fdd5c2 100644 --- a/karolina.md +++ b/karolina.md @@ -113,6 +113,7 @@ | [Wannier90](http://www.wannier.org) | A tool for obtaining maximally-localised Wannier functions | | [WIEN2k](http://www.wien2k.at/) | The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. | | [XCFun](https://xcfun.readthedocs.io) | Arbitrary order exchange-correlation functional library | +| [xtb](https://xtb-docs.readthedocs.io) | xtb - An extended tight-binding semi-empirical program package. | ## Compiler -- GitLab