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Add Examples using a example.rst #14

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e24725f
Add Examples using a example.rst
Schamnad Apr 4, 2016
7aa0b2a
Add ccwrite examples and edit a few mistakes
Schamnad Apr 5, 2016
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2 changes: 2 additions & 0 deletions _sources/attributes_dev.txt
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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
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1 change: 1 addition & 0 deletions _sources/contents.txt
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Expand Up @@ -14,6 +14,7 @@ Table of Contents
development
data_dev
changelog
examples

Indices and tables
==================
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28 changes: 15 additions & 13 deletions _sources/coverage.txt
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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
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