From 9387c133ca1659873632b27744e1c34f397b71e6 Mon Sep 17 00:00:00 2001
From: easybuild <you@example.com>
Date: Tue, 14 Sep 2021 09:02:31 +0200
Subject: [PATCH] enable karolina

---
 karolina.csv | 569 +++++++++++++++++++++++++++++++++++++++++++++++++++
 karolina.md  | 232 +++++++++++++++++++++
 2 files changed, 801 insertions(+)
 create mode 100644 karolina.csv
 create mode 100644 karolina.md

diff --git a/karolina.csv b/karolina.csv
new file mode 100644
index 00000000..47e3a1a2
--- /dev/null
+++ b/karolina.csv
@@ -0,0 +1,569 @@
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+OpenMPI/4.0.5-NVHPC-21.2-CUDA-11.3.0,64
+OpenMPI/4.1.1-GCC-10.2.0,64
+OpenMPI/4.1.1-GCC-10.2.0-Java-1.8.0_221,64
+OpenMPI/4.1.1-GCC-10.3.0,64
+OpenSSL/1.1,64
+ORCA/5.0.1-OpenMPI-4.1.1,64
+Pango/1.47.0-GCCcore-10.2.0,64
+parallel/20200522-GCCcore-9.3.0,64
+parallel/20210322-GCCcore-10.2.0,64
+parallel/20210622-GCCcore-10.3.0,64
+parallel/20210722-GCCcore-11.2.0,64
+ParaView/5.9.1-foss-2020b-mpi,64
+ParaView/5.9.1-intel-2020b-mpi,64
+ParMETIS/4.0.3-foss-2020b,64
+ParMETIS/4.0.3-intel-2020b,64
+PCRE2/10.35-GCCcore-10.2.0,64
+PCRE/8.40,64
+PCRE/8.44-GCCcore-10.2.0,64
+Perl/5.30.2-GCCcore-9.3.0,64
+Perl/5.32.0-GCCcore-10.2.0,64
+Perl/5.32.1-GCCcore-10.3.0,64
+Perl/5.34.0-GCCcore-11.2.0,64
+Pillow/8.0.1-GCCcore-10.2.0,64
+pixman/0.34.0,64
+pixman/0.40.0-GCCcore-10.2.0,64
+pkg-config/0.27.1,64
+pkg-config/0.29.2,64
+pkg-config/0.29.2-GCCcore-10.2.0,64
+pkg-config/0.29.2-GCCcore-10.3.0,64
+pkg-config/0.29.2-GCCcore-6.3.0,64
+pkg-config/0.29.2-GCCcore-9.3.0,64
+pkgconfig/1.5.1-GCCcore-9.3.0-Python-3.8.2,64
+plotly.py/4.14.3-GCCcore-10.2.0,64
+PLUMED/2.4.2-intel-2017c,64
+PMIx/3.1.5-GCCcore-10.2.0,64
+PMIx/3.2.3-GCCcore-10.3.0,64
+poetry/1.0.9-GCCcore-9.3.0-Python-3.8.2,64
+PROJ_4/4.9.2,64
+PROJ/7.2.1-GCCcore-10.2.0,64
+pybind11/2.4.3-GCCcore-9.3.0-Python-3.8.2,64
+pybind11/2.6.0-GCCcore-10.2.0,64
+pymatgen/2022.0.12-foss-2020b,64
+Python/2.7.18-GCCcore-10.2.0,64
+Python/3.8.2-GCCcore-9.3.0,64
+Python/3.8.6-GCCcore-10.2.0,64
+Python/3.9.5-GCCcore-10.3.0,64
+PyYAML/5.3.1-GCCcore-10.2.0,64
+QMCPACK/3.11.0-intel-2020a-Python-3.8.2,64
+Qt5/5.14.2-GCCcore-10.2.0,64
+QtiPlot/1.0.0,64
+re2c/2.0.3-GCCcore-10.2.0,64
+ReSpect/5.1.0,64
+Ruby/2.1.6,64
+Ruby/2.6.3,64
+Ruby/2.7.2-GCCcore-10.2.0,64
+Ruby/3.0.1-GCCcore-10.3.0,64
+Rust/1.52.1-GCCcore-10.3.0,64
+ScaLAPACK/2.0.2-gompi-2018a-OpenBLAS-0.2.20,64
+ScaLAPACK/2.1.0-gompi-2020a,64
+ScaLAPACK/2.1.0-gompi-2020b,64
+ScaLAPACK/2.1.0-gompi-2021a-fb,64
+Schrodinger/2021-2_Linux-x86_64,64
+Schrodinger/2021-3_Linux-x86_64,64
+SciPy-bundle/2020.03-intel-2020a-Python-3.8.2,64
+SciPy-bundle/2020.11-foss-2020b,64
+SciPy-bundle/2020.11-intel-2020b,64
+SCOTCH/6.1.0-gompi-2020b,64
+SCOTCH/6.1.0-iimpi-2020b,64
+Siesta/4.1-b4-intel-2020b,64
+Siesta/4.1-b5-intel-2020b,64
+Siesta/MaX-1.2.0,64
+Singularity/3.8.0,64
+snappy/1.1.8-GCCcore-10.2.0,64
+SoX/14.4.2,64
+spglib-python/1.16.0-foss-2020b,64
+SQLite/3.17.0,64
+SQLite/3.31.1-GCCcore-9.3.0,64
+SQLite/3.33.0-GCCcore-10.2.0,64
+SQLite/3.35.4-GCCcore-10.3.0,64
+squashfs-tools/4.3,64
+sympy/1.7.1-foss-2020b,64
+Szip/2.1.1-GCCcore-10.2.0,64
+Szip/2.1.1-GCCcore-9.3.0,64
+TB2J/0.6.5-GCCcore-10.2.0,64
+Tcl/8.6.10-GCCcore-10.2.0,64
+Tcl/8.6.10-GCCcore-9.3.0,64
+Tcl/8.6.11-GCCcore-10.3.0,64
+Tcl/8.6.6,64
+Tk/8.6.10-GCCcore-10.2.0,64
+Tk/8.6.10-GCCcore-9.3.0,64
+Tk/8.6.6,64
+Tkinter/3.8.2-GCCcore-9.3.0,64
+Tkinter/3.8.6-GCCcore-10.2.0,64
+TotalView/2021.2.14,64
+TURBOMOLE/7.5.0,64
+TURBOMOLE/7.5.0-mpi,64
+TURBOMOLE/7.5.0-smp,64
+UCX/1.10.0-GCCcore-10.3.0,64
+UCX/1.6.1-GCCcore-6.3.0,64
+UCX/1.8.0-GCCcore-9.3.0,64
+UCX/1.9.0-GCCcore-10.2.0,64
+UCX/1.9.0-GCCcore-8.2.0,64
+UCX/1.9.0-GCCcore-9.3.0,64
+UCX/1.9.0-NVHPC-21.2,64
+UCX/1.9.0-NVHPC-21.2-CUDA-11.2.2,64
+UCX/1.9.0-NVHPC-21.2-CUDA-11.3.0,64
+UnZip/6.0-GCCcore-10.2.0,64
+UnZip/6.0-GCCcore-10.3.0,64
+UnZip/6.0-GCCcore-9.3.0,64
+util-linux/2.35-GCCcore-9.3.0,64
+util-linux/2.36,64
+util-linux/2.36-GCCcore-10.2.0,64
+util-linux/2.36-GCCcore-10.3.0,64
+Valgrind/3.16.1-intel-2020b,64
+Vampir/9.9.0,64
+VASP/5.4.4-intel-2020a-mkl=sequential-BEEF,64
+VASP/5.4.4-intel-2020a-mkl=sequential-VASPsol,64
+VASP/6.2.0-intel-2020b-mkl=sequential,64
+VASP/6.2.0-intel-2020b-mkl=sequential-march=znver2,64
+VASP/6.2.1-intel-2020b-mkl=sequential,64
+VASP/6.2.1-intel-2020b-mkl=sequential-march=znver2,64
+VESTA/3.5.7-gtk3,64
+VirtualGL/2.6.5-GCC-10.3.0,64
+VTune/2019_update5,64
+VTune/2020_update3,64
+X11/20200222-GCCcore-9.3.0,64
+X11/20201008-GCCcore-10.2.0,64
+X11/20210518-GCCcore-10.3.0,64
+x264/20201026-GCCcore-10.2.0,64
+x265/3.3-GCCcore-10.2.0,64
+xmlf90/1.5.4-iccifort-2020.4.304,64
+xorg-macros/1.19.2-GCCcore-10.2.0,64
+xorg-macros/1.19.2-GCCcore-9.3.0,64
+xorg-macros/1.19.3-GCCcore-10.3.0,64
+XZ/5.2.5,64
+XZ/5.2.5-GCCcore-10.2.0,64
+XZ/5.2.5-GCCcore-10.3.0,64
+XZ/5.2.5-GCCcore-9.3.0,64
+Yasm/1.3.0-GCCcore-10.2.0,64
+Z3/4.8.10-GCCcore-10.2.0,64
+zlib/1.2.11,64
+zlib/1.2.11-GCCcore-10.2.0,64
+zlib/1.2.11-GCCcore-10.3.0,64
+zlib/1.2.11-GCCcore-11.2.0,64
+zlib/1.2.11-GCCcore-8.3.0,64
+zlib/1.2.11-GCCcore-9.3.0,64
+zstd/1.4.5-GCCcore-10.2.0,64
+zstd/1.4.9-GCCcore-10.3.0,64
diff --git a/karolina.md b/karolina.md
new file mode 100644
index 00000000..66e7a6f9
--- /dev/null
+++ b/karolina.md
@@ -0,0 +1,232 @@
+
+## Bio
+
+| Module | Description |
+| ------ | ----------- |
+| [GROMACS](http://www.gromacs.org) | GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. |
+
+## Cae
+
+| Module | Description |
+| ------ | ----------- |
+| [OpenFOAM](https://www.openfoam.com/) | OpenFOAM is a free, open source CFD software package. OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to solid dynamics and electromagnetics. |
+
+## Chem
+
+| Module | Description |
+| ------ | ----------- |
+| [BEEF](http://suncat.stanford.edu/facility/software/functional) | BEEF is a library-based implementation of the Bayesian Error Estimation Functional, suitable for linking against by Fortran- or C-based DFT codes. A description of BEEF can be found at http://dx.doi.org/10.1103/PhysRevB.85.235149. |
+| [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. |
+| [dftd3-lib](https://github.com/dftbplus/dftd3-lib) | This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers. The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been converted to free format and encapsulated into modules. |
+| [libGridXC](https://launchpad.net/libgridxc) | A library to compute the exchange and correlation energy and potential in spherical (i.e. an atom) or periodic systems. It is based on SiestaXC. |
+| [libxc](http://www.tddft.org/programs/octopus/wiki/index.php/Libxc) | Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals. |
+| [Molden](http://www.cmbi.ru.nl/molden/) | Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac |
+| [Molpro](https://www.molpro.net) | Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations. |
+| [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. |
+| [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. |
+| [spglib-python](https://pypi.python.org/pypi/spglib) | Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C. |
+| [TURBOMOLE](https://www.turbomole.org/) | TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe. Until 2007 the main development of the program was conducted by students and postdoctoral researchers in the group of Ahlrichs, who usually changed their field of work after leaving the group. Therefore, the code was well localized at and, consequently, owned by the University of Karlsruhe. However, since 2007 the situation has changed. Several people, who started their work with TURBOMOLE in Karlsruhe, still make significant contributions and feel responsible for the program, but do no longer reside in Karlsruhe. It was thus necessary to arrange the development of TURBOMOLE in a different manner, namely as a company. |
+
+## Compiler
+
+| Module | Description |
+| ------ | ----------- |
+| [AOCC](https://developer.amd.com/amd-aocc/) | AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 11.0 |
+| [AOMP](https://github.com/ROCm-Developer-Tools/aomp) | AMD fork of LLVM, setup for OpenMP offloading to Accelerators |
+| [Clang](https://clang.llvm.org/) | C, C++, Objective-C compiler, based on LLVM. Does not include C++ standard library -- use libstdc++ from GCC. |
+| [GCC](https://gcc.gnu.org/) | The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada, as well as libraries for these languages (libstdc++, libgcj,...). |
+| [GCCcore](https://gcc.gnu.org/) | The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada, as well as libraries for these languages (libstdc++, libgcj,...). |
+| [Go](http://www.golang.org) | Go is an open source programming language that makes it easy to build simple, reliable, and efficient software. |
+| [icc](https://software.intel.com/en-us/intel-compilers/) | Intel C and C++ compilers |
+| [iccifort](https://software.intel.com/en-us/intel-compilers/) | Intel C, C++ & Fortran compilers |
+| [ifort](https://software.intel.com/en-us/intel-compilers/) | Intel Fortran compiler |
+| [intel-compilers](https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html) | Intel C, C++ & Fortran compilers (classic and oneAPI) |
+| [LLVM](http://llvm.org/) | The LLVM Core libraries provide a modern source- and target-independent optimizer, along with code generation support for many popular CPUs (as well as some less common ones!) These libraries are built around a well specified code representation known as the LLVM intermediate representation ("LLVM IR"). The LLVM Core libraries are well documented, and it is particularly easy to invent your own language (or port an existing local_compiler) to use LLVM as an optimizer and code generator. |
+| [NVHPC](https://developer.nvidia.com/hpc-sdk/) | C, C++ and Fortran compilers included with the NVIDIA HPC SDK (previously: PGI) |
+
+## Data
+
+| Module | Description |
+| ------ | ----------- |
+| [FLAC](https://xiph.org/flac/) | Programs and libraries for working with Free Lossless Audio Codec (FLAC) files. |
+| [GDAL](https://www.gdal.org) | GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for data translation and processing. |
+| [h5py](https://www.h5py.org/) | HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library, version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous amounts of data. |
+| [HDF](https://www.hdfgroup.org/products/hdf4/) | HDF (also known as HDF4) is a library and multi-object file format for storing and managing data between machines. |
+| [HDF5](http://www.hdfgroup.org/HDF5/) | HDF5 is a unique technology suite that makes possible the management of extremely large and local_complex data collections. |
+| [LAME](http://lame.sourceforge.net/) | LAME is a high quality MPEG Audio Layer III (MP3) encoder licensed under the LGPL. |
+| [libPSML](https://launchpad.net/libpsml) | A library to handle PSML, the pseudopotential markup language. |
+| [netCDF](http://www.unidata.ucar.edu/software/netcdf/) | NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data. |
+| [netCDF-Fortran](https://www.unidata.ucar.edu/software/netcdf/) | NetCDF (network Common Data Form) is a set of software libraries and machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data. |
+| [SoX](http://http://sox.sourceforge.net/) | Sound eXchange, the Swiss Army knife of audio manipulation |
+| [xmlf90](https://launchpad.net/xmlf90) | xmlf90 is a basic XML parsing library written in Fortran. |
+
+## Debugger
+
+| Module | Description |
+| ------ | ----------- |
+| [Forge](http://www.allinea.com/products/develop-allinea-forge) | Allinea Forge is the local_complete toolsuite for software development - with everything needed to debug, profile, optimize, edit and build C, C++ and FORTRAN applications on Linux for high performance - from single threads through to local_complex parallel HPC codes with MPI, OpenMP, threads or CUDA. |
+| [TotalView](http://www.roguewave.com/products/totalview.aspx) | TotalView is a GUI-based source code defect analysis tool that gives you unprecedented control over processes and thread execution and visibility into program state and variables. It allows you to debug one or many processes and/or threads in a single window with local_complete control over program execution. This allows you to set breakpoints, stepping line by line through the code on a single thread, or with coordinated groups of processes or threads, and run or halt arbitrary sets of processes or threads. You can reproduce and troubleshoot difficult problems that can occur in concurrent programs that take advantage of threads, OpenMP, MPI, GPUs or coprocessors. |
+| [Valgrind](http://valgrind.org/downloads/) | Valgrind: Debugging and profiling tools |
+
+## Devel
+
+| Module | Description |
+| ------ | ----------- |
+| [Autoconf](https://www.gnu.org/software/autoconf/) | Autoconf is an extensible package of M4 macros that produce shell scripts to automatically configure software source code packages. These scripts can adapt the packages to many kinds of UNIX-like systems without manual user intervention. Autoconf creates a configuration script for a package from a template file that lists the operating system features that the package can use, in the form of M4 macro calls. |
+| [Automake](https://www.gnu.org/software/automake/automake.html) | Automake: GNU Standards-compliant Makefile generator |
+| [Autotools](https://autotools.io) | This bundle collect the standard GNU build tools: Autoconf, Automake and libtool |
+| [Boost](http://www.boost.org/) | Boost provides free peer-reviewed portable C++ source libraries. |
+| [CMake](https://www.cmake.org) | CMake, the cross-platform, open-source build system. CMake is a family of tools designed to build, test and package software. |
+| [DBus](https://dbus.freedesktop.org/) | D-Bus is a message bus system, a simple way for applications to talk to one another. In addition to interprocess communication, D-Bus helps coordinate process lifecycle; it makes it simple and reliable to code a "single instance" application or daemon, and to launch applications and daemons on demand when their services are needed. |
+| [Doxygen](https://www.doxygen.org) | Doxygen is a documentation system for C++, C, Java, Objective-C, Python, IDL (Corba and Microsoft flavors), Fortran, VHDL, PHP, C#, and to some extent D. |
+| [GObject-Introspection](https://gi.readthedocs.io/en/latest/) | GObject introspection is a middleware layer between C libraries (using GObject) and language bindings. The C library can be scanned at compile time and generate a metadata file, in addition to the actual native C library. Then at runtime, language bindings can read this metadata and automatically provide bindings to call into the C library. |
+| [gperf](https://www.gnu.org/software/gperf/) | GNU gperf is a perfect hash function generator. For a given list of strings, it produces a hash function and hash table, in form of C or C++ code, for looking up a value depending on the input string. The hash function is perfect, which means that the hash table has no collisions, and the hash table lookup needs a single string comparison only. |
+| [guile](http://www.gnu.org/software/guile) | Guile is the GNU Ubiquitous Intelligent Language for Extensions, the official extension language for the GNU operating system. |
+| [hipify-clang](https://github.com/ROCm-Developer-Tools/HIPIFY) | Hipify-clang is a clang-based tool for translating CUDA sources into HIP sources. It translates CUDA source into an abstract syntax tree, which is traversed by transformation matchers. After applying all the matchers, the output HIP source is produced. |
+| [HyperQueue](https://it4innovations.github.io/hyperqueue/) | HyperQueue lets you build a computation plan consisting of a large amount of tasks and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs and distributes them to fully utilize allocated notes. You thus do not have to manually aggregate your tasks into SLURM/PBS jobs. |
+| [intltool](http://freedesktop.org/wiki/Software/intltool/) | intltool is a set of tools to centralize translation of many different file formats using GNU gettext-local_compatible PO files. |
+| [M4](http://www.gnu.org/software/m4/m4.html) | GNU M4 is an implementation of the traditional Unix macro processor. It is mostly SVR4 local_compatible although it has some extensions (for example, handling more than 9 positional parameters to macros). GNU M4 also has built-in functions for including files, running shell commands, doing arithmetic, etc. |
+| [makeinfo](https://www.gnu.org/software/texinfo/) | makeinfo is part of the Texinfo project, the official documentation format of the GNU project. |
+| [Mako](https://www.makotemplates.org) | A super-fast templating language that borrows the best ideas from the existing templating languages |
+| [ncurses](https://www.gnu.org/software/ncurses/) | The Ncurses (new curses) library is a free software emulation of curses in System V Release 4.0, and more. It uses Terminfo format, supports pads and color and multiple highlights and forms characters and function-key mapping, and has all the other SYSV-curses enhancements over BSD Curses. |
+| [PCRE](http://www.pcre.org/) | The PCRE library is a set of functions that implement regular expression pattern matching using the same syntax and semantics as Perl 5. |
+| [PCRE2](https://www.pcre.org/) | The PCRE library is a set of functions that implement regular expression pattern matching using the same syntax and semantics as Perl 5. |
+| [pkg-config](https://www.freedesktop.org/wiki/Software/pkg-config/) | pkg-config is a helper tool used when compiling applications and libraries. It helps you insert the correct compiler options on the command line so an application can use gcc -o test test.c `pkg-config --libs --cflags glib-2.0` for instance, rather than hard-coding values on where to find glib (or other libraries). |
+| [pkgconfig](https://github.com/matze/pkgconfig) | pkgconfig is a Python module to interface with the pkg-config command line tool |
+| [Qt5](https://qt.io/) | Qt is a comprehensive cross-platform C++ application framework. |
+| [SQLite](https://www.sqlite.org/) | SQLite: SQL Database Engine in a C Library |
+| [squashfs-tools](http://squashfs.sourceforge.net/) | Squashfs is a local_compressed read-only filesystem for Linux. |
+| [xorg-macros](https://cgit.freedesktop.org/xorg/util/macros) | X.org macros utilities. |
+
+## Geo
+
+| Module | Description |
+| ------ | ----------- |
+| [PROJ_4](http://proj.osgeo.org) | PROJ.4 - Cartographic Projections Library originally written by Gerald Evenden then of the USGS. |
+
+## Lang
+
+| Module | Description |
+| ------ | ----------- |
+| [Anaconda3](https://www.anaconda.com) | Built to complement the rich, open source Python community, the Anaconda platform provides an enterprise-ready data analytics platform that empowers companies to adopt a modern open data science analytics architecture. |
+| [Bison](https://www.gnu.org/software/bison) | Bison is a general-purpose parser generator that converts an annotated context-free grammar into a deterministic LR or generalized LR (GLR) parser employing LALR(1) parser tables. |
+| [byacc](http://invisible-island.net/byacc/byacc.html) | Berkeley Yacc (byacc) is generally conceded to be the best yacc variant available. In contrast to bison, it is written to avoid dependencies upon a particular local_compiler. |
+| [flex](http://flex.sourceforge.net/) | Flex (Fast Lexical Analyzer) is a tool for generating scanners. A scanner, sometimes called a tokenizer, is a program which recognizes lexical patterns in text. |
+| [FriBidi](https://github.com/fribidi/fribidi) | The Free Implementation of the Unicode Bidirectional Algorithm. |
+| [Java](http://java.com/) | Java Platform, Standard Edition (Java SE) lets you develop and deploy Java applications on desktops and servers. |
+| [Lua](https://www.lua.org/) | Lua is a powerful, fast, lightweight, embeddable scripting language. Lua combines simple procedural syntax with powerful data description constructs based on associative arrays and extensible semantics. Lua is dynamically typed, runs by interpreting bytecode for a register-based virtual machine, and has automatic memory management with incremental garbage collection, making it ideal for configuration, scripting, and rapid prototyping. |
+| [NASM](http://www.nasm.us/) | NASM: General-purpose x86 assembler |
+| [Perl](https://www.perl.org/) | Larry Wall's Practical Extraction and Report Language |
+| [Python](https://python.org/) | Python is a programming language that lets you work more quickly and integrate your systems more effectively. |
+| [Ruby](https://www.ruby-lang.org) | Ruby is a dynamic, open source programming language with a focus on simplicity and productivity. It has an elegant syntax that is natural to read and easy to write. |
+| [Rust](https://www.rust-lang.org) | Rust is a systems programming language that runs blazingly fast, prevents segfaults, and guarantees thread safety. |
+| [SciPy-bundle](https://python.org/) | Bundle of Python packages for scientific software |
+| [Tcl](https://www.tcl.tk/) | Tcl (Tool Command Language) is a very powerful but easy to learn dynamic programming language, suitable for a very wide range of uses, including web and desktop applications, networking, administration, testing and many more. |
+| [Tkinter](https://python.org/) | Tkinter module, built with the Python buildsystem |
+| [Yasm](https://www.tortall.net/projects/yasm/) | Yasm: Complete rewrite of the NASM assembler with BSD license |
+
+## Lib
+
+| Module | Description |
+| ------ | ----------- |
+| [Check](https://libcheck.github.io/check/) | Check is a unit testing framework for C. It features a simple interface for defining unit tests, putting little in the way of the developer. Tests are run in a separate address space, so both assertion failures and code errors that cause segmentation faults or other signals can be caught. Test results are reportable in the following: Subunit, TAP, XML, and a generic logging format. |
+| [double-conversion](https://github.com/google/double-conversion) | Efficient binary-decimal and decimal-binary conversion routines for IEEE doubles. |
+| [elfutils](https://elfutils.org/) | The elfutils project provides libraries and tools for ELF files and DWARF data. |
+| [FlexiBLAS](https://gitlab.mpi-magdeburg.mpg.de/software/flexiblas-release) | FlexiBLAS is a wrapper library that enables the exchange of the BLAS and LAPACK implementation used by a program without recompiling or relinking it. |
+| [GDRCopy](https://github.com/NVIDIA/gdrcopy) | A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology. |
+| [GlobalArrays](https://hpc.pnl.gov/globalarrays) | Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model |
+| [ICU](https://icu-project.org/) | ICU is a mature, widely used set of C/C++ and Java libraries providing Unicode and Globalization support for software applications. |
+| [IOTK](https://github.com/QEF/iotk/tree/master/iotk) | The input/output tool kit (IOTK) is a Fortran90 library intended to provide a simplified access to tagged files formatted using some specific rule. |
+| [libdrm](https://dri.freedesktop.org) | Direct Rendering Manager runtime library. |
+| [libevent](https://libevent.org/) | The libevent API provides a mechanism to execute a callback function when a specific event occurs on a file descriptor or after a timeout has been reached. Furthermore, libevent also support callbacks due to signals or regular timeouts. |
+| [libfabric](https://ofiwg.github.io/libfabric/) | Libfabric is a core component of OFI. It is the library that defines and exports the user-space API of OFI, and is typically the only software that applications deal with directly. It works in conjunction with provider libraries, which are often integrated directly into libfabric. |
+| [libffi](https://sourceware.org/libffi/) | The libffi library provides a portable, high level programming interface to various calling conventions. This allows a programmer to call any function specified by a call interface description at run-time. |
+| [libgd](https://libgd.github.io/) | GD is an open source code library for the dynamic creation of images by programmers. |
+| [libgeotiff](https://directory.fsf.org/wiki/Libgeotiff) | Library for reading and writing coordinate system information from/to GeoTIFF files |
+| [libglvnd](https://gitlab.freedesktop.org/glvnd/libglvnd) | libglvnd is a vendor-neutral dispatch layer for arbitrating OpenGL API calls between multiple vendors. |
+| [libiconv](https://www.gnu.org/software/libiconv) | Libiconv converts from one character encoding to another through Unicode conversion |
+| [libjpeg-turbo](http://sourceforge.net/projects/libjpeg-turbo/) | libjpeg-turbo is a fork of the original IJG libjpeg which uses SIMD to accelerate baseline JPEG local_compression and delocal_compression. libjpeg is a library that implements JPEG image encoding, decoding and transcoding. |
+| [libmatheval](http://www.gnu.org/software/libmatheval/) | GNU libmatheval is a library (callable from C and Fortran) to parse and evaluate symbolic expressions input as text. |
+| [libpng](http://www.libpng.org/pub/png/libpng.html) | libpng is the official PNG reference library |
+| [libreadline](https://tiswww.case.edu/php/chet/readline/rltop.html) | The GNU Readline library provides a set of functions for use by applications that allow users to edit command lines as they are typed in. Both Emacs and vi editing modes are available. The Readline library includes additional functions to maintain a list of previously-entered command lines, to recall and perhaps reedit those lines, and perform csh-like history expansion on previous commands. |
+| [libsndfile](http://www.mega-nerd.com/libsndfile) | Libsndfile is a C library for reading and writing files containing sampled sound (such as MS Windows WAV and the Apple/SGI AIFF format) through one standard library interface. |
+| [LibTIFF](https://libtiff.maptools.org/) | tiff: Library and tools for reading and writing TIFF data files |
+| [libtirpc](https://sourceforge.net/projects/libtirpc/) | Libtirpc is a port of Suns Transport-Independent RPC library to Linux. |
+| [libtool](https://www.gnu.org/software/libtool) | GNU libtool is a generic library support script. Libtool hides the complexity of using shared libraries behind a consistent, portable interface. |
+| [libunistring](http://www.gnu.org/software/libunistring/) | This library provides functions for manipulating Unicode strings and for manipulating C strings according to the Unicode standard. |
+| [libunwind](https://www.nongnu.org/libunwind/) | The primary goal of libunwind is to define a portable and efficient C programming interface (API) to determine the call-chain of a program. The API additionally provides the means to manipulate the preserved (callee-saved) state of each call-frame and to resume execution at any point in the call-chain (non-local goto). The API supports both local (same-process) and remote (across-process) operation. As such, the API is useful in a number of applications |
+| [libxml2](http://xmlsoft.org/) | Libxml2 is the XML C parser and toolchain developed for the Gnome project (but usable outside of the Gnome platform). |
+| [libyaml](https://pyyaml.org/wiki/LibYAML) | LibYAML is a YAML parser and emitter written in C. |
+| [lz4](https://lz4.github.io/lz4/) | LZ4 is lossless compression algorithm, providing compression speed at 400 MB/s per core. It features an extremely fast decoder, with speed in multiple GB/s per core. |
+| [nettle](http://www.lysator.liu.se/~nisse/nettle/) | Nettle is a cryptographic library that is designed to fit easily in more or less any context: In crypto toolkits for object-oriented languages (C++, Python, Pike, ...), in applications like LSH or GNUPG, or even in kernel space. |
+| [NSPR](https://developer.mozilla.org/en-US/docs/Mozilla/Projects/NSPR) | Netscape Portable Runtime (NSPR) provides a platform-neutral API for system level and libc-like functions. |
+| [NSS](https://developer.mozilla.org/en-US/docs/Mozilla/Projects/NSS) | Network Security Services (NSS) is a set of libraries designed to support cross-platform development of security-enabled client and server applications. |
+| [PMIx](https://pmix.org/) | Process Management for Exascale Environments PMI Exascale (PMIx) represents an attempt to provide an extended version of the PMI standard specifically designed to support clusters up to and including exascale sizes. The overall objective of the project is not to branch the existing pseudo-standard definitions - in fact, PMIx fully supports both of the existing PMI-1 and PMI-2 APIs - but rather to (a) augment and extend those APIs to eliminate some current restrictions that impact scalability, and (b) provide a reference implementation of the PMI-server that demonstrates the desired level of scalability. |
+| [PROJ](https://proj.org) | Program proj is a standard Unix filter function which converts geographic longitude and latitude coordinates into cartesian coordinates |
+| [pybind11](https://pybind11.readthedocs.io) | pybind11 is a lightweight header-only library that exposes C++ types in Python and vice versa, mainly to create Python bindings of existing C++ code. |
+| [PyYAML](https://github.com/yaml/pyyaml) | PyYAML is a YAML parser and emitter for the Python programming language. |
+| [snappy](https://github.com/google/snappy) | Snappy is a compression/decompression library. It does not aim for maximum compression, or compatibility with any other compression library; instead, it aims for very high speeds and reasonable compression. |
+| [UCX](http://www.openucx.org/) | Unified Communication X An open-source production grade communication framework for data centric and high-performance applications |
+| [zlib](http://www.zlib.net/) | zlib is designed to be a free, general-purpose, legally unencumbered -- that is, not covered by any patents -- lossless data-local_compression library for use on virtually any local_computer hardware and operating system. |
+| [zstd](https://facebook.github.io/zstd) | Zstandard is a real-time compression algorithm, providing high compression ratios. It offers a very wide range of compression/speed trade-off, while being backed by a very fast decoder. It also offers a special mode for small data, called dictionary compression, and can create dictionaries from any sample set. |
+
+## Math
+
+| Module | Description |
+| ------ | ----------- |
+| [Eigen](https://eigen.tuxfamily.org) | Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms. |
+| [ELPA](http://elpa.rzg.mpg.de) | Eigenvalue SoLvers for Petaflop-Applications . |
+| [ELSI](https://wordpress.elsi-interchange.org/) | ELSI provides and enhances scalable, open-source software library solutions for electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields. ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory. The ELSI infrastructure should also be useful for other challenging eigenvalue problems. |
+| [GEOS](https://trac.osgeo.org/geos) | GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS) |
+| [GMP](https://gmplib.org/) | GMP is a free library for arbitrary precision arithmetic, operating on signed integers, rational numbers, and floating point numbers. |
+| [gmpy2](https://github.com/aleaxit/gmpy) | GMP/MPIR, MPFR, and MPC interface to Python 2.6+ and 3.x |
+| [libcerf](https://jugit.fz-juelich.de/mlz/libcerf) | libcerf is a self-contained numeric library that provides an efficient and accurate implementation of complex error functions, along with Dawson, Faddeeva, and Voigt functions. |
+| [MATLAB](https://www.mathworks.com/products/matlab) | MATLAB is a high-level language and interactive environment that enables you to perform computationally intensive tasks faster than with traditional programming languages such as C, C++, and Fortran. |
+| [METIS](http://glaros.dtc.umn.edu/gkhome/metis/metis/overview) | METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes. |
+| [MPC](http://www.multiprecision.org/) | Gnu Mpc is a C library for the arithmetic of complex numbers with arbitrarily high precision and correct rounding of the result. It extends the principles of the IEEE-754 standard for fixed precision real floating point numbers to complex numbers, providing well-defined semantics for every operation. At the same time, speed of operation at high precision is a major design goal. |
+| [MPFR](https://www.mpfr.org) | The MPFR library is a C library for multiple-precision floating-point computations with correct rounding. |
+| [numpy](http://www.numpy.org) | NumPy is the fundamental package needed for scientific local_computing with Python. |
+| [Octave](http://www.gnu.org/software/octave/) | GNU Octave is a high-level interpreted language, primarily intended for numerical local_computations. |
+| [ParMETIS](http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview) | ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, meshes, and for local_computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes routines that are especially suited for parallel AMR local_computations and large scale numerical simulations. The algorithms implemented in ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning schemes. |
+| [SCOTCH](https://gforge.inria.fr/projects/scotch/) | Software package and libraries for sequential and parallel graph partitioning, static mapping, and sparse matrix block ordering, and sequential mesh and hypergraph partitioning. |
+| [sympy](https://sympy.org/) | SymPy is a Python library for symbolic mathematics. It aims to become a full-featured computer algebra system (CAS) while keeping the code as simple as possible in order to be comprehensible and easily extensible. SymPy is written entirely in Python and does not require any external libraries. |
+
+## Mpi
+
+| Module | Description |
+| ------ | ----------- |
+| [impi](https://software.intel.com/en-us/intel-mpi-library/) | Intel MPI Library, compatible with MPICH ABI |
+| [OpenMPI](http://www.open-mpi.org/) | The Open MPI Project is an open source MPI-2 implementation. |
+
+## Numlib
+
+| Module | Description |
+| ------ | ----------- |
+| [AOCL](https://developer.amd.com/amd-aocc/) | AMD provides a free set of thoroughly optimized and threaded math routines for HPC, scientific, engineering and related compute-intensive applications. ACML is ideal for weather modeling, computational fluid dynamics, financial analysis, oil and gas applications and more. |
+| [CGAL](https://www.cgal.org/) | The goal of the CGAL Open Source Project is to provide easy access to efficient and reliable geometric algorithms in the form of a C++ library. |
+| [cuDNN](https://developer.nvidia.com/cudnn) | The NVIDIA CUDA Deep Neural Network library (cuDNN) is a GPU-accelerated library of primitives for deep neural networks. |
+| [FFTW](http://www.fftw.org) | FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and local_complex data. |
+| [GSL](https://www.gnu.org/software/gsl/) | The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. The library provides a wide range of mathematical routines such as random number generators, special functions and least-squares fitting. |
+| [imkl](https://software.intel.com/mkl) | Intel Math Kernel Library is a library of highly optimized, extensively threaded math routines for science, engineering, and financial applications that require maximum performance. Core math functions include BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more. |
+| [mkl](http://software.intel.com/en-us/intel-mkl/) | Intel Math Kernel Library is a library of highly optimized, extensively threaded math routines for science, engineering, and financial applications that require maximum performance. Core math functions include BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more. |
+| [OpenBLAS](http://xianyi.github.com/OpenBLAS/) | OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version. |
+| [ScaLAPACK](http://www.netlib.org/scalapack/) | The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines redesigned for distributed memory MIMD parallel computers. |
+
+## Perf
+
+| Module | Description |
+| ------ | ----------- |
+| [Vampir](http://www.vampir.eu) | The Vampir software tool provides an easy-to-use framework that enables developers to quickly display and analyze arbitrary program behavior at any level of detail. The tool suite implements optimized event analysis algorithms and customizable displays that enable fast and interactive rendering of very local_complex performance monitoring data. |
+
+## Phys
+
+| Module | Description |
+| ------ | ----------- |
+| [Gaussian](https://gaussian.com/) | Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience. |
+| [QMCPACK](https://qmcpack.org/) | QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense. |
+| [ReSpect](http://www.respectprogram.org/index.html) | ReSpect is a computer simulation program enabling the prediction and understanding of molecular and material properties from advanced first-principle relativistic DFT calculations. |
+| [Siesta](http://departments.icmab.es/leem/siesta) | SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. |
-- 
GitLab