From 3abed18a0e40d82f1e2a5d68f1f2a111c05df742 Mon Sep 17 00:00:00 2001 From: easybuild <you@example.com> Date: Mon, 20 Sep 2021 19:45:02 +0200 Subject: [PATCH] Mon, 20 Sep 2021 19:45:02 +0200 --- karolina.csv | 3 +++ karolina.md | 2 ++ 2 files changed, 5 insertions(+) diff --git a/karolina.csv b/karolina.csv index 4387547b..3480d9a3 100644 --- a/karolina.csv +++ b/karolina.csv @@ -460,6 +460,8 @@ Perl/5.30.2-GCCcore-9.3.0,1 Perl/5.32.0-GCCcore-10.2.0,1 Perl/5.32.1-GCCcore-10.3.0,1 Perl/5.34.0-GCCcore-11.2.0,1 +phono3py/2.0.0-intel-2020a-Python-3.8.2,1 +phonopy/2.11.0-intel-2020a-Python-3.8.2,1 Pillow/8.0.1-GCCcore-10.2.0,1 pixman/0.34.0,1 pixman/0.40.0-GCCcore-10.2.0,1 @@ -516,6 +518,7 @@ SIONlib/1.7.6-GCCcore-10.2.0-tools,1 snappy/1.1.8-GCCcore-10.2.0,1 SoX/14.4.2,1 spglib-python/1.16.0-foss-2020b,1 +spglib-python/1.16.0-intel-2020a-Python-3.8.2,1 SQLite/3.17.0,1 SQLite/3.31.1-GCCcore-9.3.0,1 SQLite/3.33.0-GCCcore-10.2.0,1 diff --git a/karolina.md b/karolina.md index b2431f11..9dc8b31f 100644 --- a/karolina.md +++ b/karolina.md @@ -25,6 +25,8 @@ | [NWChem](http://www.nwchem-sw.org) | NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity. | | [OpenMolcas](https://gitlab.com/Molcas/OpenMolcas) | OpenMolcas is a quantum chemistry software package | | [ORCA](http://cec.mpg.de/forum/) | ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. | +| [phono3py](https://atztogo.github.io/phono3py/) | phono3py calculates phonon-phonon interaction and related properties using the supercell approach. | +| [phonopy](https://atztogo.github.io/phonopy/) | Phonopy is an open source package of phonon calculations based on the supercell approach. | | [PLUMED](http://www.plumed-code.org) | PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. | | [pymatgen](https://pypi.python.org/pypi/pymatgen) | Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. | | [Schrodinger](http://www.schrodinger.com/) | Schrödinger aims to provide integrated software solutions and services that truly meet its customers▒~@~Y needs. We want to empower researchers around the world to achieve their goals of improving human health and quality of life through advanced local_computational techniques that transform the way chemists design local_compounds and materials. | -- GitLab