{ "info": { "author": "Bjoern I. Dahlgren", "author_email": "bjodah@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 3 - Alpha", "License :: OSI Approved :: BSD License", "Operating System :: OS Independent", "Programming Language :: Python", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Mathematics" ], "description": "chemreac\n========\n.. image:: http://hera.physchem.kth.se:9090/api/badges/chemreac/chemreac/status.svg\n :target: http://hera.physchem.kth.se:9090/chemreac/chemreac\n :alt: Build status\n.. image:: https://img.shields.io/pypi/v/chemreac.svg\n :target: https://pypi.python.org/pypi/chemreac\n :alt: PyPI version\n.. image:: https://img.shields.io/badge/python-3.5,3.6-blue.svg\n :target: https://www.python.org/\n :alt: Python version\n.. image:: https://zenodo.org/badge/8840/chemreac/chemreac.svg\n :target: https://zenodo.org/badge/latestdoi/8840/chemreac/chemreac\n :alt: DOI (digital object identifier) for latest release on Zenodo\n.. image:: https://img.shields.io/pypi/l/chemreac.svg\n :target: https://github.com/bjodah/chemreac/blob/master/LICENSE\n :alt: License\n.. image:: http://img.shields.io/badge/benchmarked%20by-asv-green.svg?style=flat\n :target: http://hera.physchem.kth.se/~chemreac/benchmarks\n :alt: airspeedvelocity\n.. image:: http://hera.physchem.kth.se/~chemreac/branches/master/htmlcov/coverage.svg\n :target: http://hera.physchem.kth.se/~chemreac/branches/master/htmlcov\n :alt: coverage\n\n.. image:: http://chemreac.github.io/chemreac_logo.svg\n :alt: chemreac logotype\n :align: left\n\nchremreac is an open source library which aims to collect tools and utilities for\nmodeling of chemical kinetics problems. It is primarily designed to\nbe useful in the context of aqueous phase with external radiation fields (including\nadvection/diffusion processes).\n\nThe (heavy) numerical processing is done in rountines written in C++ which have\nbeen wrapped in a `Python `_ interface using\n`Cython `_.\n\nDocumentation\n=============\n\n- Documentation for the latest stable release is found here:\n ``_\n- and development documentation for the current master branch is found here:\n ``_).\n\n\nInstallation\n============\n.. install-start\n\nThe easiest way to install ``chemreac`` (on linux) is to use\n`conda `_:\n\n::\n\n $ conda install -c chemreac chemreac pytest\n\nand you're done! To check if ``chemreac`` is installed correctly you may run:\n\n::\n\n $ pytest --pyargs chemreac\n\nwhich should run the test suite (all tests should pass or xfail).\nIf you are using a special platform with non-standard math libraries you\nmay need to compile your own pacakges. The \"recipes\" for the conda packages\nare kept `here `_.\n\nIf you are not using the conda package manager you can still install\n``chemreac`` from source. You will find the instructions for doing so below.\n\nBuilding from source\n--------------------\nBelow you will find instructions for installation by building ``chemreac`` from source.\nYou may also look in ``scripts/`` folder for automated install scripts used\non the continuous integration servers.\n\nPrerequisites\n~~~~~~~~~~~~~\nVersion numbers of dependencies indicate what has been tested:\n\n- C++ compiler with C++11 support (e.g. `GCC `_ >= 4.8)\n- LAPACK (provided by e.g. `OpenBLAS `_)\n- `Sundials `_ 2.6.2\n- Python (2.7 or >=3.4)\n\nIn addition to the standard library provided by Python, a number of python\npackages are required (see `setup.py <./setup.py>`_), they are found on `PyPI\n`_ and are automatically installed when\nusing ``pip``.\n\nFor rendering the documentation you also need:\n\n- `Sphinx `_\n- `numpydoc `_\n- `sphinx_rtd_theme `_\n\nto run all the tests you also need these tools:\n\n- valgrind\n- graphviz\n- dot2tex\n- pdflatex\n\n\nBuilding and installing\n~~~~~~~~~~~~~~~~~~~~~~~\nOnce non-python prerequisites are in installed, you may procede e.g. as:\n\n::\n\n $ git clone https://github.com/chemreac/chemreac.git\n $ cd chemreac\n $ pip install --user -e .[all]\n $ ./scripts/run_tests.sh\n\n\nthe above procedure works on Ubuntu 14.04 for example.\n\nTo specify an alternative LAPACK lib, set the environment variable LLAPACK, e.g.:\n\n::\n\n $ LLAPACK=openblas python setup.py build_ext --inplace\n\nThe following environment variables are also supported by\n``setup.py`` (defaults to \"0\", enable by setting them to \"1\"):\n\n+-----------------------------------------+-------+--------------------------------------------------+\n|Environament variable |Default|Action |\n+=========================================+=======+==================================================+\n|``WITH_OPENMP`` |0 |Enable parallell evaluation of rhs and jac. |\n+-----------------------------------------+-------+--------------------------------------------------+\n|``WITH_BLOCK_DIAG_ILU_DGETRF`` |0 |Use unblocked version of dgetrf instead of LAPACK |\n+-----------------------------------------+-------+--------------------------------------------------+\n|``WITH_BLOCK_DIAG_ILU_OPENMP`` |0 |Evaluate LU decomposition of blocks in parallel |\n+-----------------------------------------+-------+--------------------------------------------------+\n|``WITH_DATA_DUMPING`` |0 |For debugging purposes only |\n+-----------------------------------------+-------+--------------------------------------------------+\n|``WITH_DEBUG`` |0 |For debugging purposes only |\n+-----------------------------------------+-------+--------------------------------------------------+\n\nEnabling the first three is known to provide significant speed up for some scenarios (performance is\nsystem dependent, hence recommendations are not possible to give without benchmarking).\n\nTests\n-----\nIf you have ``py.test`` installed you may run the test suite on the\ninstalled package:\n\n::\n\n $ py.test --pyargs chemreac\n\nAll tests should pass (or xfail). If they do not, please `file an\nissue `_.\n\n.. install-end\n\nStatus\n======\nBoth the correctness (continuous integration) and the performance\n(benchmarks) of the code base is monitored continuously.\n\nContinuous integration\n----------------------\n.. ci-start\n\nIn order to minimize the risk of (re)introducing bugs into the code\nbase, it is continuously built on a CI server:\n\n.. image:: http://hera.physchem.kth.se:9090/api/badges/chemreac/chemreac/status.svg\n :target: http://hera.physchem.kth.se:9090/chemreac/chemreac\n :alt: Build status\n\n.. ci-end\n\nPerformace tracking\n-------------------\nBenchmarks for tracking the performance of the library are kept at\nhttps://github.com/chemreac/chemreac-benchmarks\n\n\nLicense\n=======\nThe source code is Open Source and is released under the very permissive\n\"simplified (2-clause) BSD license\". See ``LICENSE.txt`` for further details.\nContributors are welcome to suggest improvements at https://github.com/chemreac/chemreac\n\nAuthor\n======\nBj\u00f6rn Dahlgren, contact:\n - gmail address: bjodah\n - kth.se address: bda", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/chemreac/chemreac", "keywords": "chemical kinetics,Smoluchowski equation,advection-diffusion-reaction", "license": "BSD", "maintainer": "", "maintainer_email": "", "name": "chemreac", "package_url": "https://pypi.org/project/chemreac/", "platform": "", "project_url": "https://pypi.org/project/chemreac/", "project_urls": { "Homepage": "https://github.com/chemreac/chemreac" }, "release_url": "https://pypi.org/project/chemreac/0.8.4/", "requires_dist": null, "requires_python": ">=3.6", "summary": "Python package for modeling chemical kinetics with diffusion and drift.", "version": "0.8.4" }, 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