initial attempt at publishing docs

.gitignore

@@ -1,6 +1,9 @@
 .idea/
 .vscode/
 build/
+docs/_build
+docs/_static
+docs/xml
 functionals/
 *__pycache__*
 *.egg-info*
@@ -9,6 +12,7 @@ functionals/
 *.npy
 *.npz
 *.hdf5
+*.html
 *.pth
 *.so
 *.o

MANIFEST.in

@@ -15,3 +15,6 @@ recursive-include ciderpress/lib *.c *.h CMakeLists.txt
 recursive-exclude ciderpress/lib *.cl
 
 global-exclude *.py[cod]
+
+# docs
+recursive-exclude docs/

ciderpress/gpaw/calculator.py

@@ -1,3 +1,23 @@
+#!/usr/bin/env python
+# CiderPress: Machine-learning based density functional theory calculations
+# Copyright (C) 2024 The President and Fellows of Harvard College
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <https://www.gnu.org/licenses/>
+#
+# Author: Kyle Bystrom <kylebystrom@gmail.com>
+#
+
 import yaml
 from gpaw.calculator import GPAW
 from gpaw.xc.libxc import LibXC
@@ -54,7 +74,7 @@ def get_cider_functional(
     class is returned to evaluate the semilocal functional.
 
     Args:
-        mlfunc (MappedXC, str): An ML functional object or a str
+        mlfunc (MappedXC, MappedXC2, str): An ML functional object or a str
             corresponding to the file name of a yaml or joblib file
             containing it.
         xmix (float, 1.00): Mixing parameter for CIDER exchnange.

ciderpress/gpaw/fast_atom_utils.py

@@ -1,3 +1,23 @@
+#!/usr/bin/env python
+# CiderPress: Machine-learning based density functional theory calculations
+# Copyright (C) 2024 The President and Fellows of Harvard College
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <https://www.gnu.org/licenses/>
+#
+# Author: Kyle Bystrom <kylebystrom@gmail.com>
+#
+
 import ctypes
 
 import numpy as np

ciderpress/gpaw/fast_paw.py

@@ -1,3 +1,23 @@
+#!/usr/bin/env python
+# CiderPress: Machine-learning based density functional theory calculations
+# Copyright (C) 2024 The President and Fellows of Harvard College
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <https://www.gnu.org/licenses/>
+#
+# Author: Kyle Bystrom <kylebystrom@gmail.com>
+#
+
 import ctypes
 
 import numpy as np

ciderpress/gpaw/nldf_interface.py

@@ -1,3 +1,23 @@
+#!/usr/bin/env python
+# CiderPress: Machine-learning based density functional theory calculations
+# Copyright (C) 2024 The President and Fellows of Harvard College
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <https://www.gnu.org/licenses/>
+#
+# Author: Kyle Bystrom <kylebystrom@gmail.com>
+#
+
 import ctypes
 
 import numpy as np

ciderpress/pyscf/dft.py

@@ -57,7 +57,7 @@ def make_cider_calc(
 
     Args:
         ks (pyscf.dft.KohnShamDFT): DFT object
-        mlfunc (MappedXC or str): CIDER exchange functional or file name
+        mlfunc (MappedXC, MappedXC2, str): CIDER exchange functional or file name
         xmix (float): Fraction of CIDER exchange used.
         xc (str or None): If specified, this semi-local XC code is evaluated
              and added to the total XC energy.