In accordance with the users’ needs, we try to expand the list of open source software and keep up with the version upgrades, thus providing our users with an up-to-date software background. Considering the different architecture and software background of the supercomputers, we try to install the most applicable version of software.
In connection with user inquiries, install software that can be used freely. In the case of machines located at universities, if a research group has a site license for a software, we contribute to its installation. Below you can find information about the software portfolio, as well as the availability of the different versions on our machines arranged in a table.
- Others
- antlr - Language recognition software. For reading, processing and translating structured text and binary files - https://www.antlr.org/
- blender - Free, open source 3D modelling software that provides the complete 3D pipeline – https://www.blender.org/
- magma - A large software package for number theory, geometry, combinatorics and algebraic calculations. – http://magma.maths.usyd.edu.au/magma/
- ParaView - Open source program used for multiplatform data analysis and visualization. It is also possible interactively in 3D or with batch processing – https://www.paraview.org/
- Petsc - Data structures and routines used for parallel solutions modelled on the basis of partial differential equations – https://www.mcs.anl.gov/petsc/
- singular - A computer algebra system for polynomial calculations – https://www.singular.uni-kl.de/
- singularity - Running scientific software in isolated computing environments. Running complete scientific workflow packages in a containerized environment. – https://singularity.lbl.gov/
- Software used for genomic analyses
- blast – It is used for comparing nucleotide sequences with sequences in sequencing databases – https://blast.ncbi.nlm.nih.gov/Blast.cgi
- clustal - Bioinformatics software for multiple sequence alignment in C++ programming language – http://www.clustal.org/
- meme - Motif-based sequence analysis software – http://meme-suite.org/
- viennarna - Several individual programmes for RNA secondary structure prediction and comparison. And a C language library – https://www.tbi.univie.ac.at/RNA/
- Libraries, programming languages, development tools
- cmake - Open source, free, cross-platform usable programme. It enables the management and testing of software builds – https://cmake.org/
- cuda - A development environment provided by NVIDIA for compiling and running software written for NVIDIA GPUs https://developer.nvidia.com/cuda-toolkit
- fann - Multilayer artificial neural network implementation in C language – https://leenissen.dk/fann/wp/
- FFTW - C subroutine for discrete Fourier transformations in one or more dimensions. For using real and complex data with arbitrary input size – http://www.fftw.org/
- GCC - GNU compiler for compiling software written in C and C++. It is also suitable for translating programmes written in Objective-C, Fortran, Ada, Go and D languages – https://gcc.gnu.org/
- GMP - Arithmetic library for performing arbitrary precision arithmetic operations on integer, rational and floating-point numbers – https://gmplib.org/
- go – A programming language developed by Google – https://golang.org/
- HDF5 - A versatile data model that can be used to represent very complex data. A collection of file formats for storing and organizing large amounts of data. Some of our supercomputers also have phdf5, which is a parallelized version of HDF5 – https://www.hdfgroup.org/solutions/hdf5/
- imagemagick - A programme for creating, shaping, and converting bitmap images that can handle more than 200 file formats. – https://imagemagick.org/
- Intel Parallel Studio - The software package developed by Intel, which includes, among other things, compilers (C++, Fortran, etc.) and various development libraries (DAAL – Data Analytics Acceleration Library; Integrated Performance Primitives; Math Kernel Library; Message Passing Interface; Threading Building Blocks), as well as a debugger – https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html
- JDK - Java Development Kit - A platform developed by Oracle for creating software written in the Java programming language – https://www.oracle.com/java/
- Lapack - Calculation library for linear algebra written in Fortran 90 language – http://www.netlib.org/lapack/
- MPFR - C library for various precision floating-point calculations with appropriate rounding – https://www.mpfr.org/
- NetCDF - (Network Common Data Form) Hardware-independent software library and collection of data formats aimed at creating, accessing and sharing array-oriented scientific data – https://www.unidata.ucar.edu/software/netcdf/
- numpy - Scientific calculations in Python programming language. Handling of N-dimensional arrays, comprehensive mathematical functions – https://numpy.org/
- opency – A library for open source computer vision and machine learning – https://opencv.org/about/
- OpenMPI - Message Passing Interface – Library and protocol responsible for communication between computing nodes. It enables software to be run in parallel on several physical computing nodes. Intel's implementation Intel - MPI – https://www.open-mpi.org/
- Python - Python programming language for developing and running software – https://www.python.org/
- qgis – Nyílt forrsákódú térinformatikai szoftver – https://qgis.org/hu/site/
- R – Statistical programming language for data analysis, statistical tests, data representation. – https://www.r-project.org/about.html
- scalapack - LAPACK version for high-performance calculations, parallel, distributed memory demanded applications – http://www.netlib.org/scalapack/
- scalasca - For the optimization and performance measurement of parallel programs based on runtime analyses – https://www.scalasca.org/
- SciPy - An open source python-based library used for scientific, mathematical and especially engineering sciences – https://www.scipy.org/
- sionlib - Scalable I/O library for parallel access to task-bound local files – https://www.fz-juelich.de/ias/jsc/EN/Expertise/Support/Software/SIONlib/_node.html
- sqlite - Small, fast, self-contained, highly-reliable, full-featured SQL database engine in C language – https://www.sqlite.org/index.html
- tesseract - Optical character recognition (OCR) software developed by Google that can recognize more than 100 languages. – https://opensource.google/projects/tesseract
- weka - Open source programme used for machine learning – https://www.cs.waikato.ac.nz/ml/weka/
- Molecular dynamics, quantum chemistry
-
- Amber - Software used for biomolecular simulations. Its development began in the 1970s, with several power fields (AMBER-94, 96, 99, etc.) with GPU acceleration and low memory requirements. Includes interface to most quantum chemistry software for hybrid QM/MM simulations – https://ambermd.org/
- Ambertools - A free software package from the developers of Amber that can be used by itself or with Amber. The package can also be used for full-fledged molecular dynamics simulations – https://ambermd.org/AmberTools.php
- cp2k - A program package used for quantum chemistry and solid-state physics calculations. It can be used for the simulation of solid and liquid molecular, periodic material and crystal structural and biological systems. It is also suitable for performing DFT (Density Functional Theory) calculations – https://www.cp2k.org/
- Desmond - A molecular dynamics program for biomolecular systems developed by Schrödinger with high-level GPU support – https://www.deshawresearch.com/resources_desmond.html
- Gaussian - It is one of the most robust and widely used software packages for electronic structure calculations. With the approximate solution of the Schrödinger equation, it is possible to examine the properties of molecules based on their electronic structure, starting with semi-empirical methods, through the self-consistent Hartree-Fock and density functional methods, to the high-level, very computationally demanding post-SCF methods – https://gaussian.com
- Gromacs - A comprehensive software suite for molecular dynamics simulations. For systems with hundreds to millions of particles. With GPU support and very high optimization, as well as built-in data analysis capabilities – http://www.gromacs.org/
- LAMPPS – (Large-scale Atomic/Molecular Massively Parallel Simulator) - Molecular dynamics software with a focus on material modelling. It has the necessary potential to describe solid (semiconductors) and soft materials (biomolecules and polymers). – https://lammps.sandia.gov/
- mopac - A program package used for semi-empirical molecular orbital calculations, which can also be used for calculations of both solid-phase and molecular reactions – https://www.scm.com/product/mopac/
- namd2 - Well-scalable molecular dynamics program package; it can also be used very well with larger systems with GPU support – https://www.ks.uiuc.edu/Research/namd/
- nwchem - Open source tools for high-performance (parallelized) chemical calculations – https://www.nwchem-sw.org/
- orca - Ab-initio quantum chemistry software with modern electronic structure functions (DFT, multibody perturbation, semi-empirical quantum chemistry) – https://orcaforum.kofo.mpg.de/app.php/portal
- plumed - a community software package that improves the sampling of molecular dynamics runs also can be used for the analysis of running data. It enables free-energy calculations – https://www.plumed.org/
- gespresso - Electronic structure calculations and material modelling at the nanostructural level. Based on DFT plane wave functions and pseudopotentials. – https://www.quantum-espresso.org/
- siesta - Electronic structure calculations and ab-initio molecular dynamics simulations on molecules and solid materials. The efficiency of the software is based on strictly localized atomic orbitals – https://departments.icmab.es/leem/siesta/
- VMD - (Visual Molecular Dynamics) - Molecular visualization software for the analysis and visualization of large-scale systems – https://www.ks.uiuc.edu/Research/vmd/
| Budapest2 | Debrecen | Debrecen2 | Miskolc | Szeged | |
|---|---|---|---|---|---|
| Amber | – | – | 12.0; 16.0 | – | – |
| Ambertools | – | 16 | – | – | – |
| antlr | – | 4.0 | – | 4.0 | – |
| blast | – | 2.2.28 | – | 2.2.28 | – |
| blender | 2.49 | – | 2.49 | – | – |
| clustal | – | 2.1 | – | 2.1 | – |
| cmake | 3.2.2 | 2.8.11; 3.12.1 | 3.2.2; 3.11.1 | 2.8.11; 3.0.0; 3.18.4 | 3.11.1; 3.16.4 |
| cp2k | 2.6.2; 3.0; 5.1 | 2.5.1 | 3.0; 4.1; 6.1 | 2.6.2; 6.1 | 5.1; 6.1 |
| cuda | 5.5; 6.5; 7.0.28 | – | 5.5; 6.5; 7.0.28; 8.0.61 | – | – |
| Desmond | 2016.4 | – | 2016.4; 2017.4; 2018.4 | – | – |
| fann | – | 2.2.0 | – | 2.2.0 | – |
| FFTW | 2.1.5; 3.3.5 | 3.3.3 | 2.1.5; 3.3.4; 3.3.8 | 3.3.3 | 3.3.8 |
| Gaussian | – | g09 | g09 | g09 | g16 |
| GCC | 4.8.2; 5.3.0; 8.2.0 | 4.7.2; 8.2.0; 9.2.0 | 4.8.2; 4.9.1; 5.4.0; 5.5.0; 8.2.0; 9.2.0 | 4.7.2; 9.2.0 | 4.8.2; 5.4.0; 6.4.0; 7.4.0; 8.2.0; 9.2.0 |
| GMP | 6.0.0 | 5.1.1 | 6.0.0; 6.2.0 | 5.1.1 | – |
| go | – | – | 1.13.8 | 1.14.2 | 1.13.8 |
| Gromacs | 5.1.2; 5.1.4; 2016.3/4 | 4.6.2; 5.1.4; 2020.4 | 2016.3/4; 2018.2/3 | 2016.3 | 2019.4; 2020.4 |
| HDF5 | 1.8.14 | – | 1.12.0; 1.8.14 | – | – |
| imagemagick | – | – | 7.0.2 | – | – |
| Intel Parallel Studio | 2011sp1; 2013sp1; 2015sp3; 2016u1 | 2011sp1; 2013sp1; 2015sp3 | 2011sp1; 2013sp1; 2016u1 | 2016 | – |
| JDK | 1.7.0_75; 1.8.0_45 | 1.7.0_13; 1.7.0_21; 1.8.0_151 | 1.7.0_75; 1.8.0_45 | 1.7.0_13; 1.7.0_21; 1.8.0_191 | – |
| LAMMPS | 2016.05.14-phi | 2016.05.14 | – | – | – |
| Lapack | – | – | – | – | – |
| magma | – | 2.20 | – | – | – |
| meme | – | 4.9.0 | – | 4.9.0 | – |
| mopac | 13.207L; 15.314L; 16.175; 18.270L | 13.143L; 13.207L; 15.314L; 16.175L; 16.175L; 18.270L | 13.143L; 13.207L; 15.314L; 16.175L; 17.361L; 18.270L | 15.314L; 18.270L | – |
| MPFR | 3.1.2 | 3.1.1 | 3.1.2; 4.0.2 | 3.1.1 | – |
| namd2 | 2.10; 2.11; 2.12 | 2.10; 2.11 | 2.10; 2.11; 2.12 | 2.10; 2.11; 2.13 | 2.14 |
| NetCDF | 4.4.1 | 4.1.3 | 4.3.3.1 | 4.1.3 | – |
| numpy | 1.11.2 | 1.7.0 | – | 1.7.0 | – |
| nwchem | – | 6.1.1 | – | – | – |
| opencv | – | 2.4.5 | – | 2.4.5 | – |
| OpenMPI | 1.8.5; 1.10.0; 2.0.4; 3.1.2 | 1.6.3; 1.10.7; 2.0.4; 3.1.2; 4.0.3 | 1.4.5; 1.8.3; 1.8.4; 1.8.5; 2.0.4; 3.1.2; 4.0.3 | 1.6.3; 1.10.7; 2.0.4 | 1.4.5; 1.6.5; 1.8.8; 1.10.7; 2.0.4; 2.1.6; 3.0.6; 3.1.6 |
| orca | 3.0.3; 4.0.1; 4.1.1 | 3.0.2; 3.0.3; 4.0.1 | 3.0.3; 4.0.1; 4.1.1; 4.1.2 | 4.0.1 | – |
| ParaView | 3.14.1 | – | 3.14.1; 5.7.0 | – | – |
| Petsc | 3.7.4 | – | – | – | – |
| plumed | 2.4b | 2.4.3 | 2.2.2; 2.4; 2.4.3 | 2.4b | – |
| Python | 2.7.15; 3.5.2; 3.6.1 | 2.7.5; 3.6.1 | 2.7.5; 3.6.1; 3.8.2 | 2.7.5; 3.6.1; 3.8.2 | 2.7.17; 3.6.2-rc2; 3.8.2 |
| qespresso | 5.4.0 | – | 5.4.0; 6.2.1 | – | – |
| qgis | – | 1.8.0 | 1.8.0 | – | – |
| R | – | 3.0.1; 3.2.0; 3.2.5 | – | 3.0.1; 4.0.0 | 3.6.2; 4.0.0 |
| scalapack | 2.0.2 | – | 2.0.2 | – | – |
| scalasca | – | 1.4.3 | – | 1.4.3 | – |
| SciPy | 0.18.1 | 0.12.0 | – | 0.12.0 | – |
| siesta | 3.2-pl-5 | 3.2-pl-5 | 3.2-pl-5; 4.1-b4; 4.6.2 | 4.1-b4 | – |
| singular | – | 3.1.6 | – | 3.1.6 | – |
| singularity | – | – | – | – | 3.5.2 |
| sionlib | – | 1.3p7 | – | 1.3p7 | – |
| sqlite | – | 3.7.17 | – | 3.7.17 | 3.32.3 |
| tesseract | – | – | 3.04.01 | – | – |
| viennarna | – | 2.1.5 | – | 2.1.5 | – |
| VMD | 1.9.2 | 1.9.1 | 1.9.2 | 1.9.1 | – |
| weka | – | 3.6.9 | – | 3.6.9 | – |