{"id":34366358,"url":"https://github.com/espressopp/espressopp","last_synced_at":"2025-12-18T07:54:06.525Z","repository":{"id":2445085,"uuid":"24889759","full_name":"espressopp/espressopp","owner":"espressopp","description":"Main ESPResSo++ repository","archived":false,"fork":false,"pushed_at":"2025-12-11T22:12:36.000Z","size":73466,"stargazers_count":45,"open_issues_count":45,"forks_count":33,"subscribers_count":13,"default_branch":"master","last_synced_at":"2025-12-12T23:08:00.492Z","etag":null,"topics":["adress","algorithm-challenges","algorithmic","analysis","c-plus-plus","devtools","espresso","hpc-applications","lattice-boltzmann","method","python"],"latest_commit_sha":null,"homepage":"http://www.espresso-pp.de/","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/espressopp.png","metadata":{"files":{"readme":"README.md","changelog":"NEWS","contributing":null,"funding":null,"license":"COPYING","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":"AUTHORS","dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2014-10-07T12:44:28.000Z","updated_at":"2025-09-10T15:20:15.000Z","dependencies_parsed_at":"2024-12-05T16:41:51.342Z","dependency_job_id":null,"html_url":"https://github.com/espressopp/espressopp","commit_stats":null,"previous_names":[],"tags_count":14,"template":false,"template_full_name":null,"purl":"pkg:github/espressopp/espressopp","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espressopp%2Fespressopp","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espressopp%2Fespressopp/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espressopp%2Fespressopp/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espressopp%2Fespressopp/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/espressopp","download_url":"https://codeload.github.com/espressopp/espressopp/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espressopp%2Fespressopp/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":27793475,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-12-18T02:00:09.725Z","response_time":55,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["adress","algorithm-challenges","algorithmic","analysis","c-plus-plus","devtools","espresso","hpc-applications","lattice-boltzmann","method","python"],"created_at":"2025-12-18T07:54:05.969Z","updated_at":"2025-12-18T07:54:06.508Z","avatar_url":"https://github.com/espressopp.png","language":"C++","readme":"# ESPResSo++\n\n![Build Status](https://github.com/espressopp/espressopp/actions/workflows/validate.yml/badge.svg?branch=master)\n[![Code Climate](https://codeclimate.com/github/espressopp/espressopp/badges/gpa.svg)](https://codeclimate.com/github/espressopp/espressopp)\n[![codecov](https://codecov.io/gh/espressopp/espressopp/branch/master/graph/badge.svg?token=gx8YKTpfcR)](https://codecov.io/gh/espressopp/espressopp)\n\nESPResSo++ is an extensible, flexible, fast and parallel simulation software for\nsoft matter research. It is a highly versatile software package for the\nscientific simulation and analysis of coarse-grained atomistic or bead-spring\nmodels as they are used in soft matter research. ESPResSo and ESPResSo++ have\ncommon roots and share parts of the developer/user community. However their\ndevelopment is independent and they are different software packages. ESPResSo++\nis free, open-source software published under the GNU General Public License\n(GPL).\n\n# Quick start:\n\nTo get a copy of the developer version (most recent version) of ESPResSo++, you can use git or docker. Using docker will give you a binary release (nothing to compile, but performance may not be optimal). If you use git clone or download a tarball, you will have to compile ESPResSo+ yourself, which might lead to better performance.\n\nUsing [docker](https://www.docker.com):\n```sh\n$ docker pull espressopp/espressopp\n$ docker run -it espressopp/espressopp /bin/bash\n```\n\nUsing git:\n```sh\n$ git clone https://github.com/espressopp/espressopp.git\n```\n\nAlternatively, you can download a tarball or zip file of [previous release versions](https://github.com/espressopp/espressopp/releases) of ESPResSo++.\n\n# Dependencies\n## C++ Dependencies\n - Boost ( \u003e= 1.69.0)\n - MPI\n - FFTW3\n - GROMACS (required when `WITH_XTC` flag is enabled, GROMACS needs to be built with GMX_INSTALL_LEGACY_API)\n - HDF5\n\n## Python Dependencies\nESPResSo++ requires Python 3.7 or newer. All required Python packages are listed in `requirements.txt`. You can install them via: `pip3 install -r requirements.txt`\n\n# Quick install:\n\n```sh\n$ cd espressopp\n$ cmake -B builddir -DCMAKE_INSTALL_PREFIX=/where/to/install/espressopp .\n$ cmake --build builddir\n$ cmake --install builddir\n$ export PYTHONPATH=/where/to/install/espressopp/lib/python3*/site-packages:${PYTHONPATH}\n```\n\nAfter building go to the `examples` directory and have a look at the Python scripts.\n\nYou can also use [Pipenv](https://github.com/pypa/pipenv), simply after compilation call in the root directory\n```sh\n$ pipenv install\n$ pipenv shell\n```\n\nthen you can go to `examples` and have a look at the Python scripts.\n\n## CMake options\n\nYou can customize the build process by applying following CMake flags\n\n - `WITH_XTC` - build E++ with support of dumping trajectory to GROMACS xtc files (default: OFF).\n - `CMAKE_INSTALL_PREFIX` - where the E++ should be installed.\n - `CMAKE_CXX_FLAGS` - put specific compilation flags.\n\nThen, the flags can be used in `cmake`\n\n```sh\n$ cmake -B builddir -DWITH_XTC=ON -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_CXX_FLAGS=-O3 .\n$ cmake --build builddir\n```\n\n## How to install E++ in some Linux distributions\n\n### Ubuntu\n\n```sh\n$ apt-get -qq install -y build-essential openmpi-bin libfftw3-dev python3-dev libboost-all-dev git python3-mpi4py cmake wget python3-numpy ipython3 clang llvm ccache python3-pip doxygen sphinx-common python3-matplotlib graphviz texlive-latex-base texlive-latex-extra texlive-latex-recommended ghostscript libgromacs-dev clang-format curl latexmk libhdf5-dev python3-h5py sudo\n\n$ cd espressopp\n$ cmake -B builddir .\n$ cmake --build builddir\n```\n\n### Fedora\n\n```sh\n$ dnf install -y make cmake wget git gcc-c++ doxygen python-devel openmpi-devel environment-modules python-pip clang llvm compiler-rt ccache findutils boost-devel boost-python3-devel python-sphinx fftw-devel python-matplotlib texlive-latex-bin graphviz boost-openmpi-devel ghostscript python3-mpi4py-openmpi texlive-hyphen-base texlive-cm texlive-cmap texlive-ucs texlive-ec gromacs-devel hwloc-devel lmfit-devel ocl-icd-devel hdf5-devel python-h5py atlas hdf5 liblzf python-six python-nose python-numpy\n$ cd espressopp\n$ cmake -B builddir .\n$ cmake --build builddir\n```\n\n# Documentation\n\nhttp://espressopp.github.io\n\n# Reporting issues\n\nReport bugs on the [GitHub issues site](https://github.com/espressopp/espressopp/issues)\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fespressopp%2Fespressopp","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fespressopp%2Fespressopp","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fespressopp%2Fespressopp/lists"}