diff --git a/salomon.csv b/salomon.csv index f0f319c64fd6ae89f7e246e49944d460d2ec7fc6..c7a3981b79d65a591170f01b818450ca3a6be56d 100644 --- a/salomon.csv +++ b/salomon.csv @@ -174,6 +174,7 @@ cffi/1.11.5-Py-2.7,2 CGAL/4.11.1-foss-2018a,2 CGAL/4.12-intel-2017a,2 CGAL/4.8.1-intel-2017a,2 +CheMPS2/1.8.9-intel-2017c,2 ChronusQ/20180802-intel-2017c,2 Clang/3.7.0-GNU-5.1.0-2.25,2 Clang/7.0.1,2 @@ -1382,6 +1383,7 @@ pkgconfig/1.3.1-intel-2018a-Py-2.7,2 Platypus/20170509-Py-2.7,2 pluggy/0.6.0-Py-2.7,2 pluggy/0.6.0-Py-3.6,2 +pluggy/0.9.0-Py-2.7,2 PLUMED/2.1.3-foss-2015g,2 PLUMED/2.3.0-foss-2016a,2 PLUMED/2.3.0-foss-2017a,2 @@ -1579,6 +1581,7 @@ SCOTCH/6.0.4-intel-2016.01,2 SCOTCH/6.0.4-intel-2017a,2 SCOTCH/6.0.5a-intel-2017a,2 SCOTCH/6.0.6-foss-2018a,2 +SCOTCH/6.0.6-intel-2017c,2 SDE/7.41.0,2 seaborn/0.8.1-Py-3.6,2 seekpath/1.5.0-Python-2.7.13-base,2 @@ -1599,6 +1602,7 @@ SIP/4.19.6-Py-3.6,2 SIP/4.19.8-Py-3.6,2 six/1.11.0-Py-2.7,2 six/1.11.0-Py-3.6,2 +six/1.12.0-Py-2.7,2 SLEPc/3.7.4-intel-2017a,2 SnpEff/4.1_G,2 SnuCL/1.3.3-gompi-2015e,2 diff --git a/salomon.md b/salomon.md index cc1555ed080871a56e9a3e6d958dc91ded7d6255..d2789812d2d848223ce6b34099bb0d1939ea3b26 100644 --- a/salomon.md +++ b/salomon.md @@ -39,6 +39,7 @@ | [ABINIT](http://www.abinit.org/) | Abinit is a plane wave pseudopotential code for doing condensed phase electronic structure calculations using DFT. | | [Amber](http://ambermd.org) | A set of molecular mechanical force fields for the simulation of biomolecules | | [ASE](https://wiki.fysik.dtu.dk/ase/) | ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. | +| [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. | | [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. |