Update built files (includes #29 and new pressure attribute)

Author: langner

_sources/attributes_dev.txt

@@ -45,6 +45,7 @@
     `optdone`_          flags whether an optimization has converged                                                  Boolean
     `optstatus`_        optimization status for each set of atomic coordinates                                       array of rank 1
     `polarizabilities`_ (dipole) polarizabilities, static or dynamic                                                 list of arrays of rank 2
+    `pressure`_         temperature used for Thermochemistry                             atm                         float
     `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
@@ -106,6 +107,7 @@
 .. _`optdone`: data_notes.html#optdone
 .. _`optstatus`: data_notes.html#optstatus
 .. _`polarizabilities`: data_notes.html#polarizabilities
+.. _`pressure`: data_notes.html#pressure
 .. _`scancoords`: data_notes.html#scancoords
 .. _`scanenergies`: data_notes.html#scanenergies
 .. _`scannames`: data_notes.html#scannames

_sources/data_notes.txt

@@ -55,7 +55,7 @@ atomcharges
 
 The attribute ``atomcharges`` contains the atomic partial charges as taken from the output file. Since these charges are arbitrary and depend on the details of a population analysis, this attribute is dictionary containing any number of various atomic charges. The keys in this dictionary are strings naming the population analysis, and the values are arrays of rank 1 and contain the actual charges.
 
-Currently, cclib parses Mulliken, Löwdin and NPA charges, whose respective dictionary keys are ``mulliken``, ``lowdin`` and ``natural``.
+Currently, cclib parses Mulliken, Löwdin, NPA and CHELPG charges, whose respective dictionary keys are ``mulliken``, ``lowdin``, ``natural`` and ``chelpg``.
 
 Note that in practice these may differ somewhat from the values cclib calculates in the various calculation methods.
 

attributes_dev.html

@@ -368,77 +368,82 @@
 <td>&nbsp;</td>
 <td>list of arrays of rank 2</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scancoords">scancoords</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#pressure">pressure</a></td>
+<td>temperature used for Thermochemistry</td>
+<td>atm</td>
+<td>float</td>
+</tr>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scancoords">scancoords</a></td>
 <td>geometries of each scan step</td>
 <td>angstroms</td>
 <td>array of rank 3</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scanenergies">scanenergies</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#scanenergies">scanenergies</a></td>
 <td>energies of potential energy surface</td>
 <td>&nbsp;</td>
 <td>list</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scannames">scannames</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scannames">scannames</a></td>
 <td>names of varaibles scanned</td>
 <td>&nbsp;</td>
 <td>list of strings</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scanparm">scanparm</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#scanparm">scanparm</a></td>
 <td>values of parameters in potential energy surface</td>
 <td>&nbsp;</td>
 <td>list of tuples</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></td>
 <td>molecular electronic energies after SCF (Hartree-Fock, DFT)</td>
 <td>eV</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scftargets">scftargets</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#scftargets">scftargets</a></td>
 <td>targets for convergence of the SCF</td>
 <td>&nbsp;</td>
 <td>array of rank 2</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scfvalues">scfvalues</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scfvalues">scfvalues</a></td>
 <td>current values for convergence of the SCF</td>
 <td>&nbsp;</td>
 <td>list of arrays of rank 2</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#temperature">temperature</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#temperature">temperature</a></td>
 <td>temperature used for Thermochemistry</td>
 <td>kelvin</td>
 <td>float</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#time">time</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#time">time</a></td>
 <td>time in molecular dynamics and other trajectories</td>
 <td>fs</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibanharms">vibanharms</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibanharms">vibanharms</a></td>
 <td>vibrational anharmonicity constants</td>
 <td>1/cm</td>
 <td>array of rank 2</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibdisps">vibdisps</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibdisps">vibdisps</a></td>
 <td>cartesian displacement vectors</td>
 <td>delta angstrom</td>
 <td>array of rank 3</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibfreqs">vibfreqs</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibfreqs">vibfreqs</a></td>
 <td>vibrational frequencies</td>
 <td>1/cm</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibirs">vibirs</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibirs">vibirs</a></td>
 <td>IR intensities</td>
 <td>km/mol</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibramans">vibramans</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibramans">vibramans</a></td>
 <td>Raman intensities</td>
 <td>A^4/Da</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibsyms">vibsyms</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibsyms">vibsyms</a></td>
 <td>symmetries of vibrations</td>
 <td>&nbsp;</td>
 <td>list of strings</td>

data_dev.html

@@ -380,77 +380,82 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 <td>&nbsp;</td>
 <td>list of arrays of rank 2</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scancoords">scancoords</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#pressure">pressure</a></td>
+<td>temperature used for Thermochemistry</td>
+<td>atm</td>
+<td>float</td>
+</tr>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scancoords">scancoords</a></td>
 <td>geometries of each scan step</td>
 <td>angstroms</td>
 <td>array of rank 3</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scanenergies">scanenergies</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#scanenergies">scanenergies</a></td>
 <td>energies of potential energy surface</td>
 <td>&nbsp;</td>
 <td>list</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scannames">scannames</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scannames">scannames</a></td>
 <td>names of varaibles scanned</td>
 <td>&nbsp;</td>
 <td>list of strings</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scanparm">scanparm</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#scanparm">scanparm</a></td>
 <td>values of parameters in potential energy surface</td>
 <td>&nbsp;</td>
 <td>list of tuples</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></td>
 <td>molecular electronic energies after SCF (Hartree-Fock, DFT)</td>
 <td>eV</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scftargets">scftargets</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#scftargets">scftargets</a></td>
 <td>targets for convergence of the SCF</td>
 <td>&nbsp;</td>
 <td>array of rank 2</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#scfvalues">scfvalues</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#scfvalues">scfvalues</a></td>
 <td>current values for convergence of the SCF</td>
 <td>&nbsp;</td>
 <td>list of arrays of rank 2</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#temperature">temperature</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#temperature">temperature</a></td>
 <td>temperature used for Thermochemistry</td>
 <td>kelvin</td>
 <td>float</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#time">time</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#time">time</a></td>
 <td>time in molecular dynamics and other trajectories</td>
 <td>fs</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibanharms">vibanharms</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibanharms">vibanharms</a></td>
 <td>vibrational anharmonicity constants</td>
 <td>1/cm</td>
 <td>array of rank 2</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibdisps">vibdisps</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibdisps">vibdisps</a></td>
 <td>cartesian displacement vectors</td>
 <td>delta angstrom</td>
 <td>array of rank 3</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibfreqs">vibfreqs</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibfreqs">vibfreqs</a></td>
 <td>vibrational frequencies</td>
 <td>1/cm</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibirs">vibirs</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibirs">vibirs</a></td>
 <td>IR intensities</td>
 <td>km/mol</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibramans">vibramans</a></td>
+<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibramans">vibramans</a></td>
 <td>Raman intensities</td>
 <td>A^4/Da</td>
 <td>array of rank 1</td>
 </tr>
-<tr class="row-even"><td><a class="reference external" href="data_notes.html#vibsyms">vibsyms</a></td>
+<tr class="row-odd"><td><a class="reference external" href="data_notes.html#vibsyms">vibsyms</a></td>
 <td>symmetries of vibrations</td>
 <td>&nbsp;</td>
 <td>list of strings</td>

data_notes.html

@@ -207,7 +207,7 @@ <h2>atombasis<a class="headerlink" href="#atombasis" title="Permalink to this he
 <div class="section" id="atomcharges">
 <span id="index-1"></span><h2>atomcharges<a class="headerlink" href="#atomcharges" title="Permalink to this headline">¶</a></h2>
 <p>The attribute <code class="docutils literal"><span class="pre">atomcharges</span></code> contains the atomic partial charges as taken from the output file. Since these charges are arbitrary and depend on the details of a population analysis, this attribute is dictionary containing any number of various atomic charges. The keys in this dictionary are strings naming the population analysis, and the values are arrays of rank 1 and contain the actual charges.</p>
-<p>Currently, cclib parses Mulliken, Löwdin and NPA charges, whose respective dictionary keys are <code class="docutils literal"><span class="pre">mulliken</span></code>, <code class="docutils literal"><span class="pre">lowdin</span></code> and <code class="docutils literal"><span class="pre">natural</span></code>.</p>
+<p>Currently, cclib parses Mulliken, Löwdin, NPA and CHELPG charges, whose respective dictionary keys are <code class="docutils literal"><span class="pre">mulliken</span></code>, <code class="docutils literal"><span class="pre">lowdin</span></code>, <code class="docutils literal"><span class="pre">natural</span></code> and <code class="docutils literal"><span class="pre">chelpg</span></code>.</p>
 <p>Note that in practice these may differ somewhat from the values cclib calculates in the various calculation methods.</p>
 <p><strong>Molpro</strong>: use the <code class="docutils literal"><span class="pre">pop</span></code> command (see <a class="reference external" href="http://www.molpro.net/info/2010.1/doc/manual/node450.html">http://www.molpro.net/info/2010.1/doc/manual/node450.html</a>)</p>
 </div>

sphinx/attributes_dev.rst

@@ -45,6 +45,7 @@
     `optdone`_          flags whether an optimization has converged                                                  Boolean
     `optstatus`_        optimization status for each set of atomic coordinates                                       array of rank 1
     `polarizabilities`_ (dipole) polarizabilities, static or dynamic                                                 list of arrays of rank 2
+    `pressure`_         temperature used for Thermochemistry                             atm                         float
     `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
@@ -106,6 +107,7 @@
 .. _`optdone`: data_notes.html#optdone
 .. _`optstatus`: data_notes.html#optstatus
 .. _`polarizabilities`: data_notes.html#polarizabilities
+.. _`pressure`: data_notes.html#pressure
 .. _`scancoords`: data_notes.html#scancoords
 .. _`scanenergies`: data_notes.html#scanenergies
 .. _`scannames`: data_notes.html#scannames