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Removing sphinx directives from README.rst (#185)
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... because PyPI requires `README.rst` to be pure rst.

Also updated the `koopmans-kcp` module (only superficial changes made to that code; results won't change)
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elinscott authored Sep 29, 2022
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12 changes: 4 additions & 8 deletions README.rst
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Expand Up @@ -97,11 +97,7 @@ Calculations are run with the command
koopmans <seed>.json
where <seed>.json is the ``koopmans`` input file. For a description of the contents of this file, refer to the documentation (`available online <https://koopmans-docs.readthedocs.io>`_). The keywords of ``koopmans`` keywords can be readily listed by running

.. code-block:: bash
koopmans --help
where <seed>.json is the ``koopmans`` input file. For more details, refer to the `online documentation <https://koopmans-docs.readthedocs.io>`_.

Parallelism
^^^^^^^^^^^
Expand All @@ -116,10 +112,10 @@ In order to run the code in parallel, define the environment variables ``PARA_PR
Pseudopotentials
^^^^^^^^^^^^^^^^

Currently, Koopmans functionals only works with norm-conserving pseudopotentials. We suggest you use optimized norm-conserving Vanderbilt (ONCV) pseudopotentials :cite:`Hamann2013`, such as
Currently, Koopmans functionals only works with norm-conserving pseudopotentials. We suggest you use optimized norm-conserving Vanderbilt pseudopotentials, such as

- the `SG15 library <http://www.quantum-simulation.org/potentials/sg15_oncv/index.htm>`_ :cite:`Schlipf2015`
- the `Pseudo Dojo library <http://www.pseudo-dojo.org/index.html>`_ :cite:`vanSetten2018`
- the `SG15 library <http://www.quantum-simulation.org/potentials/sg15_oncv/index.htm>`_
- the `Pseudo Dojo library <http://www.pseudo-dojo.org/index.html>`_

For convenience, ``koopmans`` already ships with both of these pseudopotential libraries and you can simply select the one you want to use using the ``pseudo_library`` keyword.

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7 changes: 5 additions & 2 deletions docs/running.rst
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Expand Up @@ -34,7 +34,10 @@ and fetch their results e.g.
total_energy = final_calc.results['energy']
Parallelism
^^^^^^^^^^^

.. include:: ../README.rst
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2 changes: 1 addition & 1 deletion quantum_espresso/kcp

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