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Commit 1a3ab6cd authored by easybuild's avatar easybuild
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Wed, 22 Sep 2021 09:15:03 +0200

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...@@ -61,6 +61,7 @@ bzip2/1.0.8-GCCcore-10.2.0,1 ...@@ -61,6 +61,7 @@ bzip2/1.0.8-GCCcore-10.2.0,1
bzip2/1.0.8-GCCcore-10.3.0,1 bzip2/1.0.8-GCCcore-10.3.0,1
bzip2/1.0.8-GCCcore-9.3.0,1 bzip2/1.0.8-GCCcore-9.3.0,1
cairo/1.16.0-GCCcore-10.2.0,1 cairo/1.16.0-GCCcore-10.2.0,1
cairo/1.16.0-GCCcore-10.3.0,1
CGAL/5.2-gompi-2020b,1 CGAL/5.2-gompi-2020b,1
CGAL/5.2-iimpi-2020b,1 CGAL/5.2-iimpi-2020b,1
Check/0.15.2-GCCcore-10.2.0,1 Check/0.15.2-GCCcore-10.2.0,1
...@@ -201,6 +202,7 @@ git/2.28.0-GCCcore-10.2.0-nodocs,1 ...@@ -201,6 +202,7 @@ git/2.28.0-GCCcore-10.2.0-nodocs,1
git/2.31.1,1 git/2.31.1,1
git/2.32.0-GCCcore-10.3.0-nodocs,1 git/2.32.0-GCCcore-10.3.0-nodocs,1
GLib/2.66.1-GCCcore-10.2.0,1 GLib/2.66.1-GCCcore-10.2.0,1
GLib/2.68.2-GCCcore-10.3.0,1
GlobalArrays/5.8-intel-2020b,1 GlobalArrays/5.8-intel-2020b,1
GMP/5.0.5,1 GMP/5.0.5,1
GMP/6.1.2,1 GMP/6.1.2,1
...@@ -443,10 +445,13 @@ netCDF/4.7.4-intel-2020b,1 ...@@ -443,10 +445,13 @@ netCDF/4.7.4-intel-2020b,1
netCDF-Fortran/4.5.2-intel-2020a,1 netCDF-Fortran/4.5.2-intel-2020a,1
netCDF-Fortran/4.5.3-intel-2020b,1 netCDF-Fortran/4.5.3-intel-2020b,1
nettle/3.4.1,1 nettle/3.4.1,1
nettle/3.6-GCCcore-10.2.0,1
nettle/3.7.2-GCCcore-10.3.0,1
networkx/2.5-foss-2020b,1 networkx/2.5-foss-2020b,1
Ninja/1.10.0-GCCcore-9.3.0,1 Ninja/1.10.0-GCCcore-9.3.0,1
Ninja/1.10.1-GCCcore-10.2.0,1 Ninja/1.10.1-GCCcore-10.2.0,1
Ninja/1.10.2-GCCcore-10.3.0,1 Ninja/1.10.2-GCCcore-10.3.0,1
NLopt/2.6.2-GCCcore-10.2.0,1
NSPR/4.29-GCCcore-10.2.0,1 NSPR/4.29-GCCcore-10.2.0,1
NSS/3.57-GCCcore-10.2.0,1 NSS/3.57-GCCcore-10.2.0,1
nsync/1.24.0-GCCcore-10.2.0,1 nsync/1.24.0-GCCcore-10.2.0,1
...@@ -493,6 +498,7 @@ ParaView/5.9.1-intel-2020b-mpi,1 ...@@ -493,6 +498,7 @@ ParaView/5.9.1-intel-2020b-mpi,1
ParMETIS/4.0.3-foss-2020b,1 ParMETIS/4.0.3-foss-2020b,1
ParMETIS/4.0.3-intel-2020b,1 ParMETIS/4.0.3-intel-2020b,1
PCRE2/10.35-GCCcore-10.2.0,1 PCRE2/10.35-GCCcore-10.2.0,1
PCRE2/10.36-GCCcore-10.3.0,1
PCRE/8.40,1 PCRE/8.40,1
PCRE/8.44-GCCcore-10.2.0,1 PCRE/8.44-GCCcore-10.2.0,1
PDT/3.25-GCCcore-10.2.0,1 PDT/3.25-GCCcore-10.2.0,1
...@@ -505,6 +511,7 @@ phonopy/2.11.0-intel-2020a-Python-3.8.2,1 ...@@ -505,6 +511,7 @@ phonopy/2.11.0-intel-2020a-Python-3.8.2,1
Pillow/8.0.1-GCCcore-10.2.0,1 Pillow/8.0.1-GCCcore-10.2.0,1
pixman/0.34.0,1 pixman/0.34.0,1
pixman/0.40.0-GCCcore-10.2.0,1 pixman/0.40.0-GCCcore-10.2.0,1
pixman/0.40.0-GCCcore-10.3.0,1
pkg-config/0.27.1,1 pkg-config/0.27.1,1
pkg-config/0.29.2,1 pkg-config/0.29.2,1
pkg-config/0.29.2-GCCcore-10.2.0,1 pkg-config/0.29.2-GCCcore-10.2.0,1
...@@ -608,6 +615,7 @@ UCX/1.9.0-GCCcore-9.3.0,1 ...@@ -608,6 +615,7 @@ UCX/1.9.0-GCCcore-9.3.0,1
UCX/1.9.0-NVHPC-21.2,1 UCX/1.9.0-NVHPC-21.2,1
UCX/1.9.0-NVHPC-21.2-CUDA-11.2.2,1 UCX/1.9.0-NVHPC-21.2-CUDA-11.2.2,1
UCX/1.9.0-NVHPC-21.2-CUDA-11.3.0,1 UCX/1.9.0-NVHPC-21.2-CUDA-11.3.0,1
UDUNITS/2.2.26-GCCcore-10.2.0,1
UnZip/6.0-GCCcore-10.2.0,1 UnZip/6.0-GCCcore-10.2.0,1
UnZip/6.0-GCCcore-10.3.0,1 UnZip/6.0-GCCcore-10.3.0,1
UnZip/6.0-GCCcore-9.3.0,1 UnZip/6.0-GCCcore-9.3.0,1
...@@ -637,6 +645,8 @@ xmlf90/1.5.4-iccifort-2020.4.304,1 ...@@ -637,6 +645,8 @@ xmlf90/1.5.4-iccifort-2020.4.304,1
xorg-macros/1.19.2-GCCcore-10.2.0,1 xorg-macros/1.19.2-GCCcore-10.2.0,1
xorg-macros/1.19.2-GCCcore-9.3.0,1 xorg-macros/1.19.2-GCCcore-9.3.0,1
xorg-macros/1.19.3-GCCcore-10.3.0,1 xorg-macros/1.19.3-GCCcore-10.3.0,1
Xvfb/1.20.11-GCCcore-10.3.0,1
Xvfb/1.20.9-GCCcore-10.2.0,1
XZ/5.2.5,1 XZ/5.2.5,1
XZ/5.2.5-GCCcore-10.2.0,1 XZ/5.2.5-GCCcore-10.2.0,1
XZ/5.2.5-GCCcore-10.3.0,1 XZ/5.2.5-GCCcore-10.3.0,1
......
karolina.md
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...@@ -236,6 +236,7 @@ ...@@ -236,6 +236,7 @@
| [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. | | [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. | | [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. | | [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. |
| [NLopt](http://ab-initio.mit.edu/wiki/index.php/NLopt) | NLopt is a free/open-source library for nonlinear optimization, providing a common interface for a number of different free optimization routines available online as well as original implementations of various other algorithms. |
| [OpenBLAS](http://xianyi.github.com/OpenBLAS/) | OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version. | | [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. | | [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. |
...@@ -267,6 +268,7 @@ ...@@ -267,6 +268,7 @@
| [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. | | [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. | | [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. |
| TB2J | Old module, description not available. | | TB2J | Old module, description not available. |
| [UDUNITS](https://www.unidata.ucar.edu/software/udunits/) | UDUNITS supports conversion of unit specifications between formatted and binary forms, arithmetic manipulation of units, and conversion of values between compatible scales of measurement. |
| [VASP](http://www.vasp.at) | The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs. Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment. | | [VASP](http://www.vasp.at) | The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs. Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment. |
## Python ## Python
...@@ -365,3 +367,4 @@ ...@@ -365,3 +367,4 @@
| [X11](https://www.x.org) | The X Window System (X11) is a windowing system for bitmap displays | | [X11](https://www.x.org) | The X Window System (X11) is a windowing system for bitmap displays |
| [x264](https://www.videolan.org/developers/x264.html) | x264 is a free software library and application for encoding video streams into the H.264/MPEG-4 AVC compression format, and is released under the terms of the GNU GPL. | | [x264](https://www.videolan.org/developers/x264.html) | x264 is a free software library and application for encoding video streams into the H.264/MPEG-4 AVC compression format, and is released under the terms of the GNU GPL. |
| [x265](https://x265.org/) | x265 is a free software library and application for encoding video streams into the H.265 AVC compression format, and is released under the terms of the GNU GPL. | | [x265](https://x265.org/) | x265 is a free software library and application for encoding video streams into the H.265 AVC compression format, and is released under the terms of the GNU GPL. |
| [Xvfb](https://www.x.org/releases/X11R7.6/doc/man/man1/Xvfb.1.xhtml) | Xvfb is an X server that can run on machines with no display hardware and no physical input devices. It emulates a dumb framebuffer using virtual memory. |
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