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Merge pull request #12 from langner/master
Fix attributes/coverage and bump to 1.3.2
2 parents cd5fd03 + bdb1a8f commit 59d8622

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‎_sources/attributes_dev.txt‎

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`nocoeffs`_ natural orbital coefficients array of rank 2
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`nooccnos`_ natural orbital occupation numbers array of rank 1
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`optdone`_ flags whether an optimization has converged Boolean
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`optstatus`_ optimization status for each set of atomic coordinates array of rank 1
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`scancoords`_ geometries of each scan step angstroms array of rank 3
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`scanenergies`_ energies of potential energy surface list
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`scannames`_ names of varaibles scanned list of strings
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.. _`nocoeffs`: data_notes.html#nocoeffs
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.. _`nooccnos`: data_notes.html#nooccnos
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.. _`optdone`: data_notes.html#optdone
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.. _`optstatus`: data_notes.html#optstatus
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.. _`scancoords`: data_notes.html#scancoords
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.. _`scanenergies`: data_notes.html#scanenergies
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.. _`scannames`: data_notes.html#scannames

‎_sources/coverage.txt‎

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‎_sources/coverage_dev.txt‎

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@@ -6,27 +6,27 @@ attributes ADF DALTON GAMESS GAMESSUK
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`atombasis`_ T/D √ √ √ √ √ √ √ √ √ √
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`atomcharges`_ √ T/D √ √ √ √ √ √ √ √ √
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`atomcoords`_ √ √ √ √ √ √ √ √ √ √ √
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`atommasses`_ √ T/D T/D T/D √ T/D T/D T/D T/D T/D √
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`atommasses`_ √ √ √ T/D √ T/D T/D T/D T/D T/D √
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`atomnos`_ √ √ √ √ √ √ √ √ √ √ √
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`atomspins`_ T/D T/D T/D T/D T/D T/D T/D T/D √ T/D √
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`ccenergies`_ N/A √ √ T/D √ T/D √ √ T/D √ √
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`charge`_ √ √ √ √ √ √ √ √ √ √ √
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`coreelectrons`_ √ √ √ √ √ √ √ √ √ √ √
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`enthalpy`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D √
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`entropy`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D √
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`etenergies`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
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`etenergies`_ √ √ √ T/D √ √ T/D T/D √ T/D √
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`etoscs`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
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`etrotats`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D
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`etsecs`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
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`etsyms`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
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`etsecs`_ √ √ √ T/D √ √ T/D T/D √ T/D √
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`etsyms`_ √ √ √ T/D √ √ T/D T/D √ T/D √
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`fonames`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
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`fooverlaps`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
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`fragnames`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
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`frags`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
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`freeenergy`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D √
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`gbasis`_ T/D T/D √ √ √ √ √ √ T/D √ √
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`geotargets`_ √ T/D √ √ √ √ √ √ √ √ √
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`geovalues`_ √ T/D √ √ √ √ √ √ √ √ √
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`gbasis`_ T/D √ √ √ √ √ √ √ √ √ √
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`geotargets`_ √ √ √ √ √ √ √ √ √ √ √
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`geovalues`_ √ √ √ √ √ √ √ √ √ √ √
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`grads`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D √
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`hessian`_ T/D T/D T/D T/D T/D T/D √ T/D T/D T/D √
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`homos`_ √ √ √ √ √ √ √ √ √ √ √
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`nmo`_ √ √ √ √ √ √ √ √ √ √ √
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`nocoeffs`_ T/D T/D √ T/D √ T/D T/D T/D T/D T/D T/D
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`nooccnos`_ T/D T/D √ √ √ T/D T/D T/D T/D T/D T/D
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`optdone`_ √ T/D √ √ √ √ √ √ √ √ √
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`optdone`_ √ √ √ √ √ √ √ √ √ √ √
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`optstatus`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D
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`scancoords`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
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`scanenergies`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
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`scannames`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
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`scfvalues`_ √ √ √ √ √ √ √ √ √ √ √
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`temperature`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D √
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`vibanharms`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
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`vibdisps`_ √ T/D √ √ √ √ √ T/D √ T/D √
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`vibfreqs`_ √ T/D √ √ √ √ √ T/D √ T/D √
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`vibirs`_ √ T/D √ √ √ √ √ T/D √ T/D √
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`vibramans`_ T/D T/D √ √ √ T/D T/D T/D √ T/D √
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`vibsyms`_ T/D T/D T/D T/D √ √ √ T/D T/D T/D T/D
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`vibdisps`_ √ √ √ √ √ √ √ T/D √ T/D √
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`vibfreqs`_ √ √ √ √ √ √ √ T/D √ T/D √
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`vibirs`_ √ √ √ √ √ √ √ T/D √ T/D √
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`vibramans`_ T/D √ √ √ √ T/D T/D T/D √ T/D √
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`vibsyms`_ T/D √ T/D T/D √ √ √ T/D T/D T/D T/D
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================= ================= ================= ================= ================= ================= ================= ================= ================= ================= ================= =================
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.. _`aonames`: data_notes.html#aonames
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.. _`nocoeffs`: data_notes.html#nocoeffs
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.. _`nooccnos`: data_notes.html#nooccnos
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.. _`optdone`: data_notes.html#optdone
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.. _`optstatus`: data_notes.html#optstatus
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.. _`scancoords`: data_notes.html#scancoords
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.. _`scanenergies`: data_notes.html#scanenergies
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.. _`scannames`: data_notes.html#scannames

‎_sources/development.txt‎

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.. _`Travis CI`: https://travis-ci.org/cclib/cclib
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.. |travis_prod| image:: https://travis-ci.org/cclib/cclib.svg?branch=v1.3.1
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.. |travis_prod| image:: https://travis-ci.org/cclib/cclib.svg?branch=v1.3.2
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.. |travis_master| image:: https://travis-ci.org/cclib/cclib.svg?branch=master
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.. _`data directory`: https://github.com/cclib/cclib/tree/master/test

‎_sources/index.txt‎

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Summary
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-------
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The current version is **cclib 1.3.1** (see the changelog_ for what's new) and parses output files from the following programs (version in parentheses are tested):
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The current version is **cclib 1.3.2** (see the changelog_ for what's new) and parses output files from the following programs (version in parentheses are tested):
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- ADF_ (versions 2007 and 2013)
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- Firefly_, formerly known as PC GAMESS (version 8.0)
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How to use cclib
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----------------
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You can download the `source package for cclib 1.3.1`_ or the `current development version`_ (from the `github repository`_). For information on packages available in various Linux distribution, installing the source code and requirements, as well as basic usage, the tutorial_ is a good place to start.
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You can download the `source package for cclib 1.3.2`_ or the `current development version`_ (from the `github repository`_). For information on packages available in various Linux distribution, installing the source code and requirements, as well as basic usage, the tutorial_ is a good place to start.
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If you need further help, find a bug, need new features or have any question, please send email to the `mailing list`_ or submit an issue to the `tracker`_.
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.. _Molpro: http://www.molpro.net/
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.. _ORCA: http://www.thch.uni-bonn.de/tc/orca/
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.. _`source package for cclib 1.3.1`: https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.zip
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.. _`source package for cclib 1.3.2`: https://github.com/cclib/cclib/releases/download/v1.3.2/cclib-1.3.2.zip
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.. _`current development version`: https://github.com/cclib/cclib/archive/master.zip
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.. _`github repository`: https://github.com/cclib/cclib
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.. _`mailing list`: https://lists.sourceforge.net/lists/listinfo/cclib-users

‎_sources/tutorial.txt‎

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Manual download and install
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---------------------------
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The source code of the newest release of cclib (version 1.3.1) is distributed as:
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* A .zip file: https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.zip
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* A .tar.gz file: https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.tar.gz
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The source code of the newest release of cclib (version 1.3.2) is distributed as:
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* A .zip file: https://github.com/cclib/cclib/releases/download/v1.3.2/cclib-1.3.2.zip
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* A .tar.gz file: https://github.com/cclib/cclib/releases/download/v1.3.2/cclib-1.3.2.tar.gz
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* Windows binary installers (see the `newest release page`_)
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On Windows, if you choose to download the .exe files instead, you can install simply by doubleclicking on the file. To uninstall, use the "Add and Remove Programs" menu in the Control Panel.
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'1.1'
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>>>
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.. _`newest release page`: https://github.com/cclib/cclib/releases/tag/v1.3.1
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.. _`newest release page`: https://github.com/cclib/cclib/releases/tag/v1.3.2
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What next?
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* Write some computational chemistry algorithms using information parsed from cclib and donate the code to the project
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.. _`parsed data`: data.html
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.. _`data notes`: data_notes.html
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.. _`data notes`: data_notes.html

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