Adds gpaw documentation

Author: lancekavalsky

docs/src/developer_notes/index.rst

@@ -20,10 +20,20 @@ Code Organization
         settings/
             tags_and_groups.json
             ...
-            base_recipes/
+            calculation_presets/
                 scf.json
                 vc-relax.json
                 ...
+    gpaw/
+        gpaw.py
+        ...
+        settings/
+            tags_and_groups.json
+            ...
+            calculation_presets/
+                bulk_opt.json
+                bulk_opt_hcp.json
+                ...
     vasp/
         ...
 
@@ -33,6 +43,8 @@ Code Organization
 - ``dftinputgen.qe``: derived classes that can generate input files for various
   DFT-based and postprocessing codes in the Quantum Espresso suite (more
   :ref:`here <ssec-qe>`)
+- ``dftinputgen.gpaw``: derived classes that can generate input python scripts
+  for the GPAW package (more :ref:`here <ssec-gpaw>`).
 - ``dftinputgen.vasp``: [under development] derived classes that can generate
   input files for the VASP package.
 - ``dftinputgen.utils``: general-purpose helper functions, e.g. chemical formula

docs/src/module_reference/gpaw/gpaw.rst

@@ -0,0 +1,49 @@
+.. _sssec-gpaw:
+
+Input GPAW
+++++++++++
+
+The :class:`GPAWInputGenerator <dftinputgen.gpaw.GPAWInputGenerator>` class
+(derived from :class:`DftInputGenerator <dftinputgen.base.DftInputGenerator>`)
+implements functionality to generate python scripts for the `GPAW`_
+package. 
+
+Python scripts are written that use `ASE`_ with GPAW specified via a
+calculator object. This calculator object is where all settings for
+the DFT calculation is given. An example of the calculator object
+that is automatically written is given below.
+
+.. code-block:: python
+
+   slab.calc = GPAW(
+   h=0.16,
+   kpts={'size': [4, 4, 1]},
+   occupations={'name': 'fermi-dirac', 'width': 0.05},
+   poissonsolver={'dipolelayer': 'xy'},
+   xc='BEEF-vdW'
+   )
+
+For each calculator setting, a list of valid parameters is looked up from
+a ``GPAW_TAGS`` dictionary which is then defined within the written
+calculator object (more information about the valid calculator parameters
+and defaults provided as ``calculation_presets`` is :ref:`here
+<sssec-gpaw-input-settings>`).
+
+Currently supported calculations include relaxations, bulk optimizations,
+and total energy.
+
+**Note:** The scripts are written assuming that the crystal structure
+is stored in an `ASE readable format`_ (e.g. traj, cif, etc..) with 
+the desired initial magnetic moments defined.
+
+.. _`GPAW`: https://wiki.fysik.dtu.dk/gpaw/index.html
+.. _`ASE`: https://wiki.fysik.dtu.dk/ase/
+.. _`ASE readable format`: https://wiki.fysik.dtu.dk/ase/ase/io/io.html
+
+Interfaces
+==========
+
+.. automodule:: dftinputgen.gpaw.gpaw
+    :members:
+    :inherited-members:
+    :undoc-members:

docs/src/module_reference/gpaw/index.rst

@@ -0,0 +1,21 @@
+.. _ssec-gpaw:
+
+Input generators for GPAW
++++++++++++++++++++++++++
+
+``dftinputgen`` provides an input generator class for the `GPAW`_ package.
+More information :ref:`here <sssec-gpaw>` 
+
+.. _`GPAW`: https://wiki.fysik.dtu.dk/gpaw/index.html
+
+
+.. automodule:: dftinputgen.gpaw
+    :members:
+    :undoc-members:
+
+.. toctree::
+    :maxdepth: 2
+    :hidden:
+
+    gpaw
+    settings

docs/src/module_reference/gpaw/settings.rst

@@ -0,0 +1,33 @@
+.. _sssec-gpaw-input-settings:
+
+Input settings
+++++++++++++++
+
+All input settings have been parsed from the `GPAW manual`_
+(last updated January 2021).
+The calculator parameter names are stored in `tags_and_groups.json`_.
+These parameter names are then made available to the user via
+a module level variable ``GPAW_TAGS``.
+
+The settings module also makes available a few sets of default settings 
+to be used for common DFT calculations such as ``surface_relax``,
+and ``bulk_opt``.
+The defaults are stored in JSON files in the `calculation_presets`_ module.
+These can be accessed by the user via a module level variable ``GPAW_PRESETS``.
+Note that these presets are only reasonable defaults and are not meant to be
+prescriptive.
+
+.. _`GPAW manual`: https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#parameters
+.. _`tags_and_groups.json`: https://github.com/CitrineInformatics/dft-input-gen/blob/master/src/dftinputgen/qe/settings/tags_and_groups.json 
+.. _`calculation_presets`: https://github.com/CitrineInformatics/dft-input-gen/tree/master/src/dftinputgen/qe/settings/calculation_presets
+
+.. automodule:: dftinputgen.gpaw.settings
+    :members:
+    :undoc-members:
+    :special-members:
+
+.. automodule:: dftinputgen.gpaw.settings.calculation_presets
+    :members:
+    :undoc-members:
+    :special-members:
+

docs/src/module_reference/index.rst

@@ -9,5 +9,6 @@ Module reference
 
     base
     qe/index
+    gpaw/index
     utils
     data