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"License :: OSI Approved :: GNU General Public License v2 (GPLv2)",
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"Programming Language :: Python :: 3.8",
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"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Utilities"
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"description": "taurenmd\n========\n\n.. image:: https://raw.githubusercontent.com/joaomcteixeira/taurenmd/master/docs/img/taurenmd_logo_black_readme.png\n\n.. start-description\n\n.. image:: https://img.shields.io/pypi/v/taurenmd.svg\n :alt: PyPI Package latest release\n :target: https://pypi.org/project/taurenmd\n\n.. image:: https://joss.theoj.org/papers/10.21105/joss.02175/status.svg\n :target: https://doi.org/10.21105/joss.02175\n :alt: joss\n\n.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.3551990.svg\n :target: https://doi.org/10.5281/zenodo.3551990\n :alt: Zenodo\n\n.. image:: https://github.com/joaomcteixeira/taurenmd/workflows/Tests/badge.svg?branch=master\n :target: https://github.com/joaomcteixeira/taurenmd/actions?workflow=pytest_py37\n :alt: Test Status\n\n.. image:: https://img.shields.io/readthedocs/taurenmd/latest?label=Read%20the%20Docs\n :target: https://taurenmd.readthedocs.io/en/latest/index.html\n :alt: Read the Docs (latest)\n\n.. image:: https://codecov.io/gh/joaomcteixeira/taurenmd/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/joaomcteixeira/taurenmd\n :alt: Codecov master branch\n\n.. image:: https://api.codeclimate.com/v1/badges/d69e2e9866338d88955c/maintainability\n :target: https://codeclimate.com/github/joaomcteixeira/taurenmd\n :alt: Code Climate\n\n.. image:: https://img.shields.io/codeclimate/tech-debt/joaomcteixeira/taurenmd?label=Code%20Climate%20tech%20debt\n :target: https://codeclimate.com/github/joaomcteixeira/taurenmd\n :alt: Code Climate technical debt\n\n.. image:: https://img.shields.io/pypi/wheel/taurenmd.svg\n :alt: PyPI Wheel\n :target: https://pypi.org/project/taurenmd\n\n.. image:: https://img.shields.io/pypi/pyversions/taurenmd.svg\n :alt: Supported versions\n :target: https://pypi.org/project/taurenmd\n\n.. image:: https://img.shields.io/pypi/dm/taurenmd?label=PyPI%20Downloads\n :alt: PyPI - Downloads\n :target: https://pypistats.org/packages/taurenmd\n\n**A command-line interface for analysis routines of Molecular Dynamics data.**\n\n**Taurenmd** provides an easy, flexible and extensible, **command-line** interface for the most common *(and not so common)* routines of analysis and representation of Molecular Dynamics (MD) data.\n\nIt bridges the gap between the highly complex (and powerful) Python libraries available for analysis of MD data and the *non-developer* users that lack the programming skills to perform a thorough and proficient use those libraries. *But not only*, **taurenmd** also facilitates high throughput operations, even to those proficient *devs*, because complex executions are reduced to single argument-rich command-lines that can be concatenated or aliased.\n\n**Taurenmd** wraps around feature-rich and powerful MD analysis libraries such as `MDAnalysis `_ and `MDTraj `_ *(but not only)*, combining them to extract the best of *those worlds*. We use these libraries to access and extract MD data and calculate observables, and we have also added our own routines of analysis when needed. When using this software, you **should** cite **taurenmd** together with the dependencies used, please read our `Citing `_ page for a detailed explanation.\n\nThough designed to perform as a command-line user-directed interface, all **taurenmd**'s core functions are openly distributed and documented. Currently, there are already `several command-line interfaces available `_, some that perform only single tasks, while others allow complex setups, all are *one-liners*.\n\nWith this said, **taurenmd** aims to be a flexible and extensible peace of software, built as simple and modular as we can think of, to *agile* the incorporation of new functionalities as needed.\n\n.. end-description\n\nDocumentation\n=============\n\n**taurenmd**'s full documentation is available at: https://taurenmd.readthedocs.io, read there:\n\n#. how to install\n#. usage examples\n#. citing\n#. *etc...*\n\nVersioning\n==========\n\nThis project follows strictly `Semantic Versioning 2.0 `_ for version control. \n\nUpon release of version 1.0.0, all additions to the ``master`` branch are done by PR followed by its respective version increment and release on `PyPI `_.\n\nUpon version 0.8, and before version 1, SV2 major version increments are reflected in the *minor* version number, and minor and patch increments are reflected together in the *patch* version number. Everything else follows SV2 rules, in this way users can track backwards incompatibilities if they happen.\n\nChangelog\n=========\n\nv0.10.4 (2022-01-14)\n------------------------------------------------------------\n\n* update logo link in README #63\n\nv0.10.3 (2021-12-11)\n------------------------------------------------------------\n\n* Improved documentation for `cli_rotations`\n* Added illustration explaining the roll, pitch, and yaw angles\n\nv0.10.2 (2021-12-03)\n------------------------------------------------------------\n\n* Add frame timestep and whole trajectory duration to `report` (#61)\n\nv0.10.1 (2021-11-24)\n------------------------------------------------------------\n\n* Add support for CIF topologies in libmda using openmm.app.pdbxfile\n* removes the install*.yml gitactions\n\nv0.10.0 (2021-11-24)\n------------------------------------------------------------\n\n* Updates MDAnalysis to version 2.0.0\n* Defines versions for all other dependencies\n* Updates CI\n\nv0.9.9 (2021-11-22)\n------------------------------------------------------------\n\n* Corrects taking/passing of `insort` argument in some clients.\n\nv0.9.8 (2021-11-22)\n------------------------------------------------------------\n\n* Upgraded roll, pitch, and yaw angle calculations with torsion angle strategy\n* Removed usage of PyQuaternion\n\nv0.9.7 (2021-11-20)\n------------------------------------------------------------\n\n* improved trajectory report (#54)\n\nv0.9.6 (2021-02-22)\n------------------------------------------------------------\n\n* Remove README badge for build: not needed.\n* Added some comments in the workflow files.\n* no changes in code, only CI.\n\nv0.9.5 (2021-02-17)\n------------------------------------------------------------\n\n* Upgraded CI to Github Actions according to: https://github.com/joaomcteixeira/python-project-skeleton\n* Updated README badges\n\n0.9.4 (2020-06-02)\n------------------\n\n* Updates documentation with JOSS citation (PR #49)\n\n0.9.3 (2020-05-25)\n------------------\n\n* Improves CONTRIBUTION.rst guidelines (PR #46)\n\n0.9.2 (2020-05-17)\n------------------\n\n* Client progression is now represented by a progress bar (PR #44)\n\n0.9.1 (2020-05-15)\n------------------\n\n* Improves log in `.taurenmd.cmd` (PR #43)\n\n0.9.0 (2020-05-15)\n------------------\n\n* Adds `-i` to every `CLI` interface (PR #42)\n* `major` version change because `cli_imagemol` lost backwards compatibility\n\n0.8.14 (2020-05-12)\n-------------------\n\n* Updates `tox.ini` file for Continuous Integration (PR #40)\n\n0.8.13 (2020-05-12)\n-------------------\n\n* Added support for sequence of trajectories in CLIs that use `MDTraj` (PR #39)\n\n0.8.12 (2020-05-04)\n-------------------\n\n* PR: #37\n* Installs taurenmd directly with Conda env\n\n0.8.11 (2020-04-03)\n-------------------\n\n* PR: #33\n* Corrected command representation in .taurenmd.cwd adding quotes when needed\n\n0.8.10 (2020-04-02)\n-------------------\n\n* PR: #32\n* Corrects incorrect usage of MDAnalysis.analysis.alignto function in ``trajedit``.\n\n0.8.9 (2020-03-03)\n------------------\n\n* Changed logos, PR #28\n\n0.8.8 (2020-02-03)\n------------------\n\n* PRs: #25 #26 #27\n* Added taurenmd logo for readthedocs\n* Added tauranmd logo in README\n* Added taurenmd repository banner\n* Improved details in the documentation\n* Removed ``.ci`` folder, unnecessary\n\n0.8.7 (2020-02-02)\n------------------\n\n* PR #24\n* Added PyPI downloads badge\n* Improved installation instructions\n* Improved and clarified contributing instructions\n\n0.8.6 (2020-01-20)\n------------------\n\n* Restructured pip deps: install_requires only takes bioplottemplates and pyquaternion\n* two extras_require: `sup` and `md` and `all` which consider both\n\n0.8.5 (2020-01-20)\n------------------\n\n* PR #22\n* organized dependencies for PyPI\n* PyPI only dependencies are referred as install_requires\n* MDAnalysis and MDTraj referred in extras_require\n* OpenMM left out from pip, only available in Anaconda\n\n0.8.4 (2020-01-19)\n------------------\n\n* PR #15\n* Added simtk lib import check for controlled failure \n* added error message output for user\n\n0.8.3 (2020-01-19)\n------------------\n\n* PR #16 and #19\n* corrected argparse autodoc in ReadTheDocs (mock strategy)\n* improved tox configuration with better env separation\n* #19 reports a communication error between TravisCI and coverage servers\n\n0.8.2 (2020-01-17)\n------------------\n\n* Improved CI workflow\n * Dropped COVERALLS\n * Dropped Codacy\n * Setup test-coverage in CodeClimate\n * created `.codeclimate.yml` with explicit configuration\n* updated badges\n\n0.8.1 (2020-01-15)\n------------------\n\n* PR #14\n* Corrected version display in documentation\n\n0.8.0 (2020-01-15)\n------------------\n\n* PR #13\n* Code architecture improvements\n* Complete project main documentation\n* Complete library documentation\n* command line documented\n* Code clean\n\n0.7.2 (2019-12-25)\n------------------\n\n* bridged from 0.7.1\n* Dropped Appveyor and EXPLICIT Windows support because of #1.\n* restructured project GitHub layout. Deprecated develop branch.\n* Readthedocs documentation improvements in structure and content.\n\n0.7.0 (2019-12-23)\n------------------\n\n* implemented ``cli_rotations``, calculates roll, pitch and yaw\n rotation angles of selection.\n\n0.6.0 (2019-12-15)\n------------------\n\n* implemented ``cli_rmsf`` to calculate RMSFs.\n\n0.5.1 (skipped to 0.6.0)\n------------------------\n\n* added sort numbered trajs to ``cli_trajedit``\n* added sort numbered trajectory paths in lib\n* improved ``cli_imagemol`` readability\n* added selection in ``cli_noSol``\n\n0.5.0 (2019-11-24)\n------------------\n\n* created ``cli_angle``. Calculates angles between a plane along the trajectory. Plane is given by the three centre_of_geometries of three selections.\n* args to plot passed as list are transformed to tuple\n* added distance calc and plot interface ``cli_distances``\n* ``trajedit`` now saves topology unwrapped\n\n0.4.1 (2019-11-21)\n------------------\n\n* renumbered version to 0.4.1. from 0.3.1\n* RMSD Cli now calculates for several selections\n* Parse plot vars now registers floats\n* corrected fext cli entry point\n* added align option to trajedit\n* topology model writen from first frame of time slicing\n* added unwrap() molecule method from MDAnalysis in ``trajedit`` with respective options\n* topology output now defaults to traj name + ``frame0.pdb``\n* added .myparents() to Path in ``__init__``\n\n0.3.0 (2019-11-06)\n------------------\n\n* Created *develop* branch\n* Created client for frame extraction: ``cli_fext``\n* Added option to disable export of frame0 topology in trajedit\n\n0.2.1 (2019-10-26)\n------------------\n\n* dropped py35\n* separated lib MDAnalysis from MDTraj\n* ``libio`` concerns only general functions\n* improved ``imagemol`` I/O\n\n0.2.0 (2019-10-26)\n------------------\n\n* added ``cli_report``\n\n0.1.1 (2019-10-26)\n------------------\n\n* corrected libio\n* trajectory loads based on MDAnalysis now read and concatenate multiple trajectories.\n\n0.1.0 (2019-10-26)\n------------------\n\n* added interfaces:\n * ``trajedit``\n * ``noSol``\n * ``imagemol``\n * ``rmsd``\n * ``cli template``\n\n0.0.0 (2019-10-15)\n------------------\n\n* First release on PyPI.\n\n\n",
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