diff --git a/salomon.csv b/salomon.csv index e83aa5ce20b2ca3cf1658ced94d86ec2a8022d91..01e8da51b907f008f90d9bff7b9d3bd8fad95842 100644 --- a/salomon.csv +++ b/salomon.csv @@ -543,6 +543,7 @@ HDF5/1.10.4-gompi-2017c-parallel,2 HDF5/1.10.4-gompi-2019.02-parallel,2 HDF5/1.10.4-gompi-2019.02-serial,2 HDF5/1.10.4-intel-2017c,2 +HDF5/1.10.4-intel-2017c-parallel,2 HDF5/1.10.4-intel-2018a-parallel,2 HDF5/1.10.4-intel-2018a-serial,2 HDF5/1.8.13-foss-2015g,2 @@ -1158,6 +1159,7 @@ netCDF/4.3.2-intel-2016.01,2 netCDF/4.4.1.1-intel-2017a,2 netCDF/4.4.1-intel-2017a,2 netCDF/4.6.1-foss-2018a,2 +netCDF/4.6.1-intel-2017c,2 netCDF/4.6.1-intel-2018a,2 netCDF/4.6.1-iomkl-2017b,2 netCDF-Fortran/4.4.0-intel-2016.01,2 @@ -1307,6 +1309,7 @@ ParMETIS/4.0.3-gompi-2017c,2 ParMETIS/4.0.3-intel-2015b,2 ParMETIS/4.0.3-intel-2016.01,2 ParMETIS/4.0.3-intel-2017a,2 +ParMETIS/4.0.3-intel-2017c,2 ParMETIS/4.0.3-intel-2018.04,2 PatchELF/0.9,2 pbr/5.1.1-Py-2.7,2 @@ -1425,6 +1428,7 @@ protobuf-python/3.4.0-Py-3.6,2 protobuf-python/3.5.1-Py-3.6,2 protobuf-python/3.6.1-Py-2.7,2 protobuf-python/3.6.1-Py-3.6,2 +PSI4/1.2.1-intel-2017c-Py-2.7,2 psycopg2/2.7.4-Py-2.7,2 pudb/2017.1.4-Py-2.7,2 pudb/2017.1.4-Py-3.6,2 diff --git a/salomon.md b/salomon.md index ba30618f8e1636151cbf0dd4e6b006de51ae22f5..a787a714a42da9b40d6ee40d74f4a4dc7359195f 100644 --- a/salomon.md +++ b/salomon.md @@ -54,6 +54,7 @@ | [OpenBabel](http://openbabel.org) | Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. | | [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. | | [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. | +| [PSI4](http://www.psicode.org/) | PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel. | | [pWord2Vec](https://github.com/IntelLabs/pWord2Vec) | This tool provides an efficient implementation of the continuous bag-of-words and skip-gram architectures for computing vector representations of words. These representations can be subsequently used in many natural language processing applications and for further research. | | QuantumESPRESSO | Old module, description not available. | | [S4MPLE](http://infochim.u-strasbg.fr/spip.php?rubrique152) | S4MPLE (Sampler For Multiple Protein-Ligand Entities) is a flexible molecular modeling tool, supporting empirical force field-driven conformational sampling and geometry optimization heuristics using a hybrid genetic algorithm (GA). |