Skip to content

Fix attributes/coverage and bump to 1.3.2 #12

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 1 commit into from
Apr 3, 2016
Merged

Fix attributes/coverage and bump to 1.3.2 #12

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions _sources/attributes_dev.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@
`nocoeffs`_ natural orbital coefficients array of rank 2
`nooccnos`_ natural orbital occupation numbers array of rank 1
`optdone`_ flags whether an optimization has converged Boolean
`optstatus`_ optimization status for each set of atomic coordinates array of rank 1
`scancoords`_ geometries of each scan step angstroms array of rank 3
`scanenergies`_ energies of potential energy surface list
`scannames`_ names of varaibles scanned list of strings
Expand Down Expand Up @@ -99,6 +100,7 @@
.. _`nocoeffs`: data_notes.html#nocoeffs
.. _`nooccnos`: data_notes.html#nooccnos
.. _`optdone`: data_notes.html#optdone
.. _`optstatus`: data_notes.html#optstatus
.. _`scancoords`: data_notes.html#scancoords
.. _`scanenergies`: data_notes.html#scanenergies
.. _`scannames`: data_notes.html#scannames
Expand Down
118 changes: 59 additions & 59 deletions _sources/coverage.txt
View file
Open in desktop

Large diffs are not rendered by default.

28 changes: 15 additions & 13 deletions _sources/coverage_dev.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -6,27 +6,27 @@ attributes ADF DALTON GAMESS GAMESSUK
`atombasis`_ T/D √ √ √ √ √ √ √ √ √ √
`atomcharges`_ √ T/D √ √ √ √ √ √ √ √ √
`atomcoords`_ √ √ √ √ √ √ √ √ √ √ √
`atommasses`_ √ T/D T/D T/D √ T/D T/D T/D T/D T/D √
`atommasses`_ √ √ √ T/D √ T/D T/D T/D T/D T/D √
`atomnos`_ √ √ √ √ √ √ √ √ √ √ √
`atomspins`_ T/D T/D T/D T/D T/D T/D T/D T/D √ T/D √
`ccenergies`_ N/A √ √ T/D √ T/D √ √ T/D √ √
`charge`_ √ √ √ √ √ √ √ √ √ √ √
`coreelectrons`_ √ √ √ √ √ √ √ √ √ √ √
`enthalpy`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D √
`entropy`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D √
`etenergies`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
`etenergies`_ √ √ √ T/D √ √ T/D T/D √ T/D √
`etoscs`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
`etrotats`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D
`etsecs`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
`etsyms`_ √ T/D √ T/D √ √ T/D T/D √ T/D √
`etsecs`_ √ √ √ T/D √ √ T/D T/D √ T/D √
`etsyms`_ √ √ √ T/D √ √ T/D T/D √ T/D √
`fonames`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
`fooverlaps`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
`fragnames`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
`frags`_ √ T/D N/A N/A N/A N/A N/A N/A N/A N/A N/A
`freeenergy`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D √
`gbasis`_ T/D T/D √ √ √ √ √ √ T/D √ √
`geotargets`_ √ T/D √ √ √ √ √ √ √ √ √
`geovalues`_ √ T/D √ √ √ √ √ √ √ √ √
`gbasis`_ T/D √ √ √ √ √ √ √ √ √ √
`geotargets`_ √ √ √ √ √ √ √ √ √ √ √
`geovalues`_ √ √ √ √ √ √ √ √ √ √ √
`grads`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D √
`hessian`_ T/D T/D T/D T/D T/D T/D √ T/D T/D T/D √
`homos`_ √ √ √ √ √ √ √ √ √ √ √
Expand All @@ -41,7 +41,8 @@ attributes ADF DALTON GAMESS GAMESSUK
`nmo`_ √ √ √ √ √ √ √ √ √ √ √
`nocoeffs`_ T/D T/D √ T/D √ T/D T/D T/D T/D T/D T/D
`nooccnos`_ T/D T/D √ √ √ T/D T/D T/D T/D T/D T/D
`optdone`_ √ T/D √ √ √ √ √ √ √ √ √
`optdone`_ √ √ √ √ √ √ √ √ √ √ √
`optstatus`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D T/D
`scancoords`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
`scanenergies`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
`scannames`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
Expand All @@ -51,11 +52,11 @@ attributes ADF DALTON GAMESS GAMESSUK
`scfvalues`_ √ √ √ √ √ √ √ √ √ √ √
`temperature`_ T/D T/D T/D T/D √ T/D T/D T/D T/D T/D √
`vibanharms`_ T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D T/D
`vibdisps`_ √ T/D √ √ √ √ √ T/D √ T/D √
`vibfreqs`_ √ T/D √ √ √ √ √ T/D √ T/D √
`vibirs`_ √ T/D √ √ √ √ √ T/D √ T/D √
`vibramans`_ T/D T/D √ √ √ T/D T/D T/D √ T/D √
`vibsyms`_ T/D T/D T/D T/D √ √ √ T/D T/D T/D T/D
`vibdisps`_ √ √ √ √ √ √ √ T/D √ T/D √
`vibfreqs`_ √ √ √ √ √ √ √ T/D √ T/D √
`vibirs`_ √ √ √ √ √ √ √ T/D √ T/D √
`vibramans`_ T/D √ √ √ √ T/D T/D T/D √ T/D √
`vibsyms`_ T/D √ T/D T/D √ √ √ T/D T/D T/D T/D
================= ================= ================= ================= ================= ================= ================= ================= ================= ================= ================= =================

.. _`aonames`: data_notes.html#aonames
Expand Down Expand Up @@ -99,6 +100,7 @@ attributes ADF DALTON GAMESS GAMESSUK
.. _`nocoeffs`: data_notes.html#nocoeffs
.. _`nooccnos`: data_notes.html#nooccnos
.. _`optdone`: data_notes.html#optdone
.. _`optstatus`: data_notes.html#optstatus
.. _`scancoords`: data_notes.html#scancoords
.. _`scanenergies`: data_notes.html#scanenergies
.. _`scannames`: data_notes.html#scannames
Expand Down
2 changes: 1 addition & 1 deletion _sources/development.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -91,7 +91,7 @@ The input files for tests, which are logfiles from computational chemistry progr

.. _`Travis CI`: https://travis-ci.org/cclib/cclib

.. |travis_prod| image:: https://travis-ci.org/cclib/cclib.svg?branch=v1.3.1
.. |travis_prod| image:: https://travis-ci.org/cclib/cclib.svg?branch=v1.3.2
.. |travis_master| image:: https://travis-ci.org/cclib/cclib.svg?branch=master

.. _`data directory`: https://github.com/cclib/cclib/tree/master/test
Expand Down
6 changes: 3 additions & 3 deletions _sources/index.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ The goals of cclib are centered around the reuse of data obtained from these pro
Summary
-------

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):
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):

- ADF_ (versions 2007 and 2013)
- Firefly_, formerly known as PC GAMESS (version 8.0)
Expand All @@ -28,7 +28,7 @@ Many types of output data are parsed by cclib, including atom coordinates, orbit
How to use cclib
----------------

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.
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.

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`_.

Expand Down Expand Up @@ -62,7 +62,7 @@ If you use cclib in your scientific work, please support our work by adding a re
.. _Molpro: http://www.molpro.net/
.. _ORCA: http://www.thch.uni-bonn.de/tc/orca/

.. _`source package for cclib 1.3.1`: https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.zip
.. _`source package for cclib 1.3.2`: https://github.com/cclib/cclib/releases/download/v1.3.2/cclib-1.3.2.zip
.. _`current development version`: https://github.com/cclib/cclib/archive/master.zip
.. _`github repository`: https://github.com/cclib/cclib
.. _`mailing list`: https://lists.sourceforge.net/lists/listinfo/cclib-users
Expand Down
10 changes: 5 additions & 5 deletions _sources/tutorial.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -66,9 +66,9 @@ There are in fact two packages, `python-cclib`_ containing the Python module, an
Manual download and install
---------------------------

The source code of the newest release of cclib (version 1.3.1) is distributed as:
* A .zip file: https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.zip
* A .tar.gz file: https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.tar.gz
The source code of the newest release of cclib (version 1.3.2) is distributed as:
* A .zip file: https://github.com/cclib/cclib/releases/download/v1.3.2/cclib-1.3.2.zip
* A .tar.gz file: https://github.com/cclib/cclib/releases/download/v1.3.2/cclib-1.3.2.tar.gz
* Windows binary installers (see the `newest release page`_)

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.
Expand All @@ -95,7 +95,7 @@ To test, trying importing '''cclib''' at the Python prompt. You should see somet
'1.1'
>>>

.. _`newest release page`: https://github.com/cclib/cclib/releases/tag/v1.3.1
.. _`newest release page`: https://github.com/cclib/cclib/releases/tag/v1.3.2

What next?
----------
Expand All @@ -107,4 +107,4 @@ What next?
* Write some computational chemistry algorithms using information parsed from cclib and donate the code to the project

.. _`parsed data`: data.html
.. _`data notes`: data_notes.html
.. _`data notes`: data_notes.html
Loading