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<div class="section" id="module-pymatgen.io.lobster.inputs">
<span id="pymatgen-io-lobster-inputs-module"></span><h1>pymatgen.io.lobster.inputs module<a class="headerlink" href="#module-pymatgen.io.lobster.inputs" title="Permalink to this headline">¶</a></h1>
<p>Module for reading Lobster output files. For more information
on LOBSTER see www.cohp.de.</p>
<dl class="py class">
<dt id="pymatgen.io.lobster.inputs.Lobsterin">
<em class="property">class </em><code class="sig-name descname">Lobsterin</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">settingsdict</span><span class="p">:</span> <span class="n">dict</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L36-L833"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>This class can handle and generate lobsterin files
Furthermore, it can also modify INCAR files for lobster, generate KPOINT files for fatband calculations in Lobster,
and generate the standard primitive cells in a POSCAR file that are needed for the fatband calculations.
There are also several standard lobsterin files that can be easily generated.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>settingsdict</strong> – dict to initialize Lobsterin</p>
</dd>
</dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.AVAILABLEKEYWORDS">
<code class="sig-name descname">AVAILABLEKEYWORDS</code><em class="property"> = ['COHPstartEnergy', 'COHPendEnergy', 'basisSet', 'cohpGenerator', 'gaussianSmearingWidth', 'saveProjectionToFile', 'basisfunctions', 'skipdos', 'skipcohp', 'skipcoop', 'skipPopulationAnalysis', 'skipGrossPopulation', 'userecommendedbasisfunctions', 'loadProjectionFromFile', 'forceEnergyRange', 'DensityOfEnergy', 'BWDF', 'BWDFCOHP', 'skipProjection', 'createFatband', 'writeBasisFunctions', 'writeMatricesToFile', 'realspaceHamiltonian', 'realspaceOverlap', 'printPAWRealSpaceWavefunction', 'printLCAORealSpaceWavefunction', 'noFFTforVisualization', 'RMSp', 'onlyReadVasprun.xml', 'noMemoryMappedFiles', 'skipPAWOrthonormalityTest', 'doNotIgnoreExcessiveBands', 'doNotUseAbsoluteSpilling', 'skipReOrthonormalization', 'forceV1HMatrix', 'useOriginalTetrahedronMethod', 'useDecimalPlaces', 'kSpaceCOHP']</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLEKEYWORDS" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.BOOLEANKEYWORDS">
<code class="sig-name descname">BOOLEANKEYWORDS</code><em class="property"> = ['saveProjectionToFile', 'skipdos', 'skipcohp', 'skipcoop', 'loadProjectionFromFile', 'forceEnergyRange', 'DensityOfEnergy', 'BWDF', 'BWDFCOHP', 'skipPopulationAnalysis', 'skipGrossPopulation', 'userecommendedbasisfunctions', 'skipProjection', 'writeBasisFunctions', 'writeMatricesToFile', 'noFFTforVisualization', 'RMSp', 'onlyReadVasprun.xml', 'noMemoryMappedFiles', 'skipPAWOrthonormalityTest', 'doNotIgnoreExcessiveBands', 'doNotUseAbsoluteSpilling', 'skipReOrthonormalization', 'forceV1HMatrix', 'useOriginalTetrahedronMethod', 'forceEnergyRange', 'bandwiseSpilling', 'kpointwiseSpilling']</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEANKEYWORDS" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.FLOATKEYWORDS">
<code class="sig-name descname">FLOATKEYWORDS</code><em class="property"> = ['COHPstartEnergy', 'COHPendEnergy', 'gaussianSmearingWidth', 'useDecimalPlaces', 'COHPSteps']</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOATKEYWORDS" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.LISTKEYWORDS">
<code class="sig-name descname">LISTKEYWORDS</code><em class="property"> = ['basisfunctions', 'cohpbetween', 'createFatband']</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LISTKEYWORDS" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.STRINGKEYWORDS">
<code class="sig-name descname">STRINGKEYWORDS</code><em class="property"> = ['basisSet', 'cohpGenerator', 'realspaceHamiltonian', 'realspaceOverlap', 'printPAWRealSpaceWavefunction', 'printLCAORealSpaceWavefunction', 'kSpaceCOHP']</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.STRINGKEYWORDS" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L328-L335"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>MSONable dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.diff">
<code class="sig-name descname">diff</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">other</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L189-L246"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Permalink to this definition">¶</a></dt>
<dd><p>Diff function for lobsterin. Compares two lobsterin and indicates which parameters are the same.
Similar to the diff in INCAR.
:param other: Lobsterin object to compare to
:type other: Lobsterin</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>dict with differences and similarities</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L337-L343"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> – Dict representation</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Lobsterin</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.from_file">
<em class="property">classmethod </em><code class="sig-name descname">from_file</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">lobsterin</span><span class="p">:</span> <span class="n">str</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L629-L685"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>lobsterin</strong> (<em>str</em>) – path to lobsterin</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Lobsterin object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions">
<em class="property">static </em><code class="sig-name descname">get_all_possible_basis_functions</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span><span class="p">:</span> <span class="n"><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">pymatgen.core.structure.Structure</a></span></em>, <em class="sig-param"><span class="n">potcar_symbols</span><span class="p">:</span> <span class="n">list</span></em>, <em class="sig-param"><span class="n">address_basis_file_min</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'/Users/matt/git/pymatgen-release/pymatgen/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml'</span></em>, <em class="sig-param"><span class="n">address_basis_file_max</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'/Users/matt/git/pymatgen-release/pymatgen/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L426-L470"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Structure object</p></li>
<li><p><strong>potcar_symbols</strong> – list of the potcar symbols</p></li>
<li><p><strong>address_basis_file_min</strong> – path to file with the minium required basis by the POTCAR</p></li>
<li><p><strong>address_basis_file_max</strong> – path to file with the largest possible basis of the POTCAR</p></li>
</ul>
</dd>
</dl>
<p>Returns: List of dictionaries that can be used to create new Lobsterin objects in
standard_calculations_from_vasp_files as dict_for_basis</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.get_basis">
<em class="property">static </em><code class="sig-name descname">get_basis</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span><span class="p">:</span> <span class="n"><a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">pymatgen.core.structure.Structure</a></span></em>, <em class="sig-param"><span class="n">potcar_symbols</span><span class="p">:</span> <span class="n">list</span></em>, <em class="sig-param"><span class="n">address_basis_file</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'/Users/matt/git/pymatgen-release/pymatgen/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L384-L424"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Permalink to this definition">¶</a></dt>
<dd><p>will get the basis from given potcar_symbols (e.g., [“Fe_pv”,”Si”]
#include this in lobsterin class
:param structure: Structure object
:type structure: Structure
:param potcar_symbols: list of potcar symbols</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>returns basis</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files">
<em class="property">classmethod </em><code class="sig-name descname">standard_calculations_from_vasp_files</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">POSCAR_input</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'POSCAR'</span></em>, <em class="sig-param"><span class="n">INCAR_input</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'INCAR'</span></em>, <em class="sig-param"><span class="n">POTCAR_input</span><span class="p">:</span> <span class="n">Optional<span class="p">[</span>str<span class="p">]</span></span> <span class="o">=</span> <span class="default_value">None</span></em>, <em class="sig-param"><span class="n">dict_for_basis</span><span class="p">:</span> <span class="n">Optional<span class="p">[</span>dict<span class="p">]</span></span> <span class="o">=</span> <span class="default_value">None</span></em>, <em class="sig-param"><span class="n">option</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'standard'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L707-L833"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Permalink to this definition">¶</a></dt>
<dd><p>will generate Lobsterin with standard settings</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>POSCAR_input</strong> (<em>str</em>) – path to POSCAR</p></li>
<li><p><strong>INCAR_input</strong> (<em>str</em>) – path to INCAR</p></li>
<li><p><strong>POTCAR_input</strong> (<em>str</em>) – path to POTCAR</p></li>
<li><p><strong>dict_for_basis</strong> (<em>dict</em>) – can be provided: it should look the following:
dict_for_basis={“Fe”:’3p 3d 4s 4f’, “C”: ‘2s 2p’} and will overwrite all settings from POTCAR_input</p></li>
<li><p><strong>option</strong> (<em>str</em>) – ‘standard’ will start a normal lobster run where COHPs, COOPs, DOS, CHARGE etc. will be
calculated
‘standard_from_projection’ will start a normal lobster run from a projection
‘standard_with_fatband’ will do a fatband calculation, run over all orbitals
‘onlyprojection’ will only do a projection
‘onlydos’ will only calculate a projected dos
‘onlycohp’ will only calculate cohp
‘onlycoop’ will only calculate coop
‘onlycohpcoop’ will only calculate cohp and coop</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Lobsterin Object with standard settings</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.write_INCAR">
<code class="sig-name descname">write_INCAR</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">incar_input</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'INCAR'</span></em>, <em class="sig-param"><span class="n">incar_output</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'INCAR.lobster'</span></em>, <em class="sig-param"><span class="n">poscar_input</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'POSCAR'</span></em>, <em class="sig-param"><span class="n">isym</span><span class="p">:</span> <span class="n">int</span> <span class="o">=</span> <span class="default_value">- 1</span></em>, <em class="sig-param"><span class="n">further_settings</span><span class="p">:</span> <span class="n">dict</span> <span class="o">=</span> <span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L345-L382"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Permalink to this definition">¶</a></dt>
<dd><p>Will only make the run static, insert nbands, make ISYM=-1, set LWAVE=True and write a new INCAR.
You have to check for the rest.
:param incar_input: path to input INCAR
:type incar_input: str
:param incar_output: path to output INCAR
:type incar_output: str
:param poscar_input: path to input POSCAR
:type poscar_input: str
:param isym: isym equal to -1 or 0 are possible. Current Lobster version only allow -1.
:type isym: int
:param further_settings: A dict can be used to include further settings, e.g. {“ISMEAR”:-5}
:type further_settings: dict</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS">
<em class="property">static </em><code class="sig-name descname">write_KPOINTS</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">POSCAR_input</span><span class="p">:</span> <span class="n">str</span> <span class="o">=</span> <span class="default_value">'POSCAR'</span></em>, <em class="sig-param"><span class="n">KPOINTS_output</span><span class="o">=</span><span class="default_value">'KPOINTS.lobster'</span></em>, <em class="sig-param"><span class="n">reciprocal_density</span><span class="p">:</span> <span class="n">int</span> <span class="o">=</span> <span class="default_value">100</span></em>, <em class="sig-param"><span class="n">isym</span><span class="p">:</span> <span class="n">int</span> <span class="o">=</span> <span class="default_value">- 1</span></em>, <em class="sig-param"><span class="n">from_grid</span><span class="p">:</span> <span class="n">bool</span> <span class="o">=</span> <span class="default_value">False</span></em>, <em class="sig-param"><span class="n">input_grid</span><span class="p">:</span> <span class="n">list</span> <span class="o">=</span> <span class="default_value">[5, 5, 5]</span></em>, <em class="sig-param"><span class="n">line_mode</span><span class="p">:</span> <span class="n">bool</span> <span class="o">=</span> <span class="default_value">True</span></em>, <em class="sig-param"><span class="n">kpoints_line_density</span><span class="p">:</span> <span class="n">int</span> <span class="o">=</span> <span class="default_value">20</span></em>, <em class="sig-param"><span class="n">symprec</span><span class="p">:</span> <span class="n">float</span> <span class="o">=</span> <span class="default_value">0.01</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L488-L627"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Permalink to this definition">¶</a></dt>
<dd><p>writes a KPOINT file for lobster (only ISYM=-1 and ISYM=0 are possible), grids are gamma centered
:param POSCAR_input: path to POSCAR
:type POSCAR_input: str
:param KPOINTS_output: path to output KPOINTS
:type KPOINTS_output: str
:param reciprocal_density: Grid density
:type reciprocal_density: int
:param isym: either -1 or 0. Current Lobster versions only allow -1.
:type isym: int
:param from_grid: If True KPOINTS will be generated with the help of a grid given in input_grid. Otherwise,</p>
<blockquote>
<div><p>they will be generated from the reciprocal_density</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>input_grid</strong> (<em>list</em>) – grid to generate the KPOINTS file</p></li>
<li><p><strong>line_mode</strong> (<em>bool</em>) – If True, band structure will be generated</p></li>
<li><p><strong>kpoints_line_density</strong> (<em>int</em>) – density of the lines in the band structure</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – precision to determine symmetry</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive">
<em class="property">static </em><code class="sig-name descname">write_POSCAR_with_standard_primitive</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">POSCAR_input</span><span class="o">=</span><span class="default_value">'POSCAR'</span></em>, <em class="sig-param"><span class="n">POSCAR_output</span><span class="o">=</span><span class="default_value">'POSCAR.lobster'</span></em>, <em class="sig-param"><span class="n">symprec</span><span class="o">=</span><span class="default_value">0.01</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L472-L486"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Permalink to this definition">¶</a></dt>
<dd><p>writes a POSCAR with the standard primitive cell. This is needed to arrive at the correct kpath
:param POSCAR_input: filename of input POSCAR
:type POSCAR_input: str
:param POSCAR_output: filename of output POSCAR
:type POSCAR_output: str
:param symprec: precision to find symmetry
:type symprec: float</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin">
<code class="sig-name descname">write_lobsterin</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">path</span><span class="o">=</span><span class="default_value">'lobsterin'</span></em>, <em class="sig-param"><span class="n">overwritedict</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L281-L326"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Permalink to this definition">¶</a></dt>
<dd><p>writes a lobsterin file
:param path: filename of the lobsterin file that will be written
:type path: str
:param overwritedict: dict that can be used to overwrite lobsterin, e.g. {“skipdos”: True}
:type overwritedict: dict</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.lobster.inputs.get_all_possible_basis_combinations">
<code class="sig-name descname">get_all_possible_basis_combinations</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">min_basis</span><span class="p">:</span> <span class="n">list</span></em>, <em class="sig-param"><span class="n">max_basis</span><span class="p">:</span> <span class="n">list</span></em><span class="sig-paren">)</span> → list<a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/lobster/inputs.py#L836-L881"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Permalink to this definition">¶</a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>min_basis</strong> – list of basis entries: e.g., [‘Si 3p 3s ‘]</p></li>
<li><p><strong>max_basis</strong> – list of basis entries: e.g., [‘Si 3p 3s ‘]</p></li>
</ul>
</dd>
</dl>
<p>Returns: all possible combinations of basis functions, e.g. [[‘Si 3p 3s’]]</p>
</dd></dl>
</div>
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