From ccbd55f8ca16a736da9c3ed758d9d0c2b01e5c82 Mon Sep 17 00:00:00 2001 From: Easy Build <easybuild@login3.smc.salomon.it4i.cz> Date: Tue, 6 Nov 2018 07:59:36 +0100 Subject: [PATCH] Tue, 06 Nov 2018 07:59:36 +0100 --- salomon.csv | 1 + salomon.md | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/salomon.csv b/salomon.csv index 2882e4cd..86899486 100644 --- a/salomon.csv +++ b/salomon.csv @@ -387,6 +387,7 @@ GCCcore/8.1.0,2 GDAL/2.0.2-intel-2017.00,2 GDAL/2.1.0-GNU-5.1.0-2.25-intel-2015b,2 GDAL/2.1.3-Python-2.7.13,2 +GDAL/2.3.2-GCC-6.3.0-2.27-Py-2.7,2 Gdk-Pixbuf/2.32.3,2 GEOS/3.5.0,2 GEOS/3.5.0-foss-2015g,2 diff --git a/salomon.md b/salomon.md index ff822119..fc65c49b 100644 --- a/salomon.md +++ b/salomon.md @@ -366,7 +366,7 @@ | Module | Description | | ------ | ----------- | | [ALAMODE](http://alamode.readthedocs.io/) | ALAMODE is an open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles. | -| [CASMcode](CASMcode) | CASM (https://github.com/prisms-center/CASMcode) is an open source software package designed to perform first-principles statistical mechanical studies of multi-component crystalline solids. CASM interfaces with first-principles electronic structure codes, automates the construction and parameterization of effective Hamiltonians and subsequently builds highly optimized (kinetic) Monte Carlo codes to predict finite-temperature thermodynamic and kinetic properties. CASM uses group theoretic techniques that take full advantage of crystal symmetry in order to rigorously construct effective Hamiltonians for almost arbitrary degrees of freedom in crystalline solids. This includes cluster expansions for configurational disorder in multi-component solids and lattice-dynamical effective Hamiltonians for vibrational degrees of freedom involved in structural phase transitions. | +| [CASMcode](https://github.com/prisms-center/CASMcode) | CASM (https://github.com/prisms-center/CASMcode) is an open source software package designed to perform first-principles statistical mechanical studies of multi-component crystalline solids. CASM interfaces with first-principles electronic structure codes, automates the construction and parameterization of effective Hamiltonians and subsequently builds highly optimized (kinetic) Monte Carlo codes to predict finite-temperature thermodynamic and kinetic properties. CASM uses group theoretic techniques that take full advantage of crystal symmetry in order to rigorously construct effective Hamiltonians for almost arbitrary degrees of freedom in crystalline solids. This includes cluster expansions for configurational disorder in multi-component solids and lattice-dynamical effective Hamiltonians for vibrational degrees of freedom involved in structural phase transitions. | | [DynaPhoPy](https://github.com/abelcarreras/DynaPhoPy) | Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using the normal-mode-decomposition technique. These properties include the phonon frequency shifts and linewidths, as well as the renormalized force constanst and thermal properties by using quasiparticle theory. This code includes interfaces for MD outputs from VASP and LAMMPS .PHONOPY code is used to obtain harmonic phonon modes. | | [Elk](http://elk.sourceforge.net/) | An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. | | [LMGC90](https://git-xen.lmgc.univ-montp2.fr/lmgc90/) | LMGC90 is a free and open source software dedicated to multiple physics simulation of discrete material and structures. Module created by Jiri Tomcala from the PERMON Team (http://permon.it4i.cz) and Josef Hrabal from IT4I Supercomputing Services | -- GitLab