From 1eb515c7f1d5acbe20cc7645f68a8a312bd9a933 Mon Sep 17 00:00:00 2001 From: Easy Build <easybuild@login4.head.smc.salomon.it4i.cz> Date: Fri, 24 May 2019 09:45:04 +0200 Subject: [PATCH] Fri, 24 May 2019 09:45:03 +0200 --- salomon.csv | 1 + salomon.md | 1 + 2 files changed, 2 insertions(+) diff --git a/salomon.csv b/salomon.csv index f59b39b9..280963d6 100644 --- a/salomon.csv +++ b/salomon.csv @@ -248,6 +248,7 @@ DGX-2/1.0,2 Digimat/5.0.1-COM,2 Digimat/5.0.1-EDU,2 dill/0.2.9-Py-2.7,2 +DIRAC/18.0-intel-2017c-Py-2.7,2 dist-keras/0.2.1-Py-3.6,2 DMTCP/2.5.1,2 DMTCP/2.5.2,2 diff --git a/salomon.md b/salomon.md index 91934cff..8c76ada7 100644 --- a/salomon.md +++ b/salomon.md @@ -43,6 +43,7 @@ | [CheMPS2](https://github.com/SebWouters/CheMPS2) | CheMPS2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. | | [ChronusQ](https://github.com/liresearchgroup/chronusq_public) | ChronusQ is a high-performance computational chemistry software package with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods. | | [CP2K](http://www.cp2k.org/) | CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. | +| DIRAC | Old module, description not available. | | [LAMMPS](http://lammps.sandia.gov) | LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. Has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. | | [libctl](http://ab-initio.mit.edu/libctl) | libctl is a free Guile-based library implementing flexible control files for scientific simulations. | | [Libint](https://sourceforge.net/p/libint/) | Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. | -- GitLab