From abeeb27281a459a79e6a9d699e291d6e7b847393 Mon Sep 17 00:00:00 2001 From: Easy Build <easybuild@login4.smc.salomon.it4i.cz> Date: Fri, 5 Jan 2018 08:15:06 +0100 Subject: [PATCH] Fri, 05 Jan 2018 08:15:06 +0100 --- salomon.csv | 2 ++ salomon.md | 3 +++ 2 files changed, 5 insertions(+) diff --git a/salomon.csv b/salomon.csv index 9f67479c..6714a417 100644 --- a/salomon.csv +++ b/salomon.csv @@ -1187,8 +1187,10 @@ phono3py/1.11.13.35-intel-2017a-Python-2.7.13,2 phonopy/1.11.6.7-intel-2015b-Python-2.7.9,2 phonopy/1.11.12.5-intel-2015b-Python-2.7.9,2 phonopy/1.11.12.5-Python-2.7.13-base,2 +ASE/3.15.0-Py-3.6,2 Jinja2/2.10-Py-3.6,2 MarkupSafe/1.0-Py-3.6,2 +Werkzeug/0.14.1-Py-3.6,2 ase/3.15.0-Py-3.6,2 click/6.7-Py-3.6,2 cycler/0.10.0-Py-3.6,2 diff --git a/salomon.md b/salomon.md index 7d7d376c..71876624 100644 --- a/salomon.md +++ b/salomon.md @@ -46,6 +46,7 @@ | Module | Description | | ------ | ----------- | | [ABINIT](http://www.abinit.org/) | Abinit is a plane wave pseudopotential code for doing condensed phase electronic structure calculations using DFT. | +| [ASE](https://wiki.fysik.dtu.dk/ase/) | ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. | | [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. | | [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. | @@ -354,6 +355,7 @@ | Module | Description | | ------ | ----------- | | [ase](https://wiki.fysik.dtu.dk/ase/) | ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. | +| [ASE](https://wiki.fysik.dtu.dk/ase/) | ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. | | [click](https://pypi.python.org/pypi/click) | A simple wrapper around optparse for powerful command line utilities. | | [cycler](https://matplotlib.org/cycler) | Composable style cycles. | | [Jinja2](https://pypi.python.org/pypi/jinja) | A small but fast and easy to use stand-alone template engine written in pure python. | @@ -366,6 +368,7 @@ | [scipy](https://github.com/jupyter/testpath) | Test utilities for code working with files and commands | | [six](https://github.com/benjaminp/six) | Python 2 and 3 compatibility library. | | [spglib-python](https://pypi.python.org/pypi/spglib) | Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C. | +| [Werkzeug](https://pypi.python.org/pypi/flask) | A microframework based on Werkzeug, Jinja2 and good intentions. | ## System -- GitLab