Add source files

src/diffpy/__init__.py

@@ -0,0 +1,24 @@
+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2024 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Billinge Group members and community contributors.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.nmf_mapping/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+"""Blank namespace package for module diffpy."""
+
+
+from pkgutil import extend_path
+
+__path__ = extend_path(__path__, __name__)
+
+# End of file
+

src/diffpy/nmf_mapping/__init__.py

@@ -0,0 +1,25 @@
+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2024 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Billinge Group members and community contributors.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.nmf_mapping/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+"""Run NMF analysis on PDF and XRD data"""
+
+# package version
+from diffpy.nmf_mapping.version import __version__
+
+# silence the pyflakes syntax checker
+assert __version__ or True
+
+# End of file
+

src/diffpy/nmf_mapping/nmf_mapping_code.py

@@ -11,11 +11,12 @@
 import numpy as np
 import pandas as pd
 from bg_mpl_stylesheets.styles import all_styles
-from diffpy.utils.parsers.loaddata import loadData
 from scipy import interpolate
 from sklearn.decomposition import NMF, PCA
 from sklearn.exceptions import ConvergenceWarning
 
+from diffpy.utils.parsers.loaddata import loadData
+
 plt.style.use(all_styles["bg_style"])
 warnings.filterwarnings("ignore", category=FutureWarning)
 warnings.filterwarnings("ignore", category=ConvergenceWarning)

src/diffpy/nmf_mapping/version.py

@@ -0,0 +1,26 @@
+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2024 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+#
+# File coded by: Billinge Group members and community contributors.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.nmf_mapping/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+
+"""Definition of __version__."""
+
+#  We do not use the other three variables, but can be added back if needed.
+#  __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"]
+
+# obtain version information
+from importlib.metadata import version
+
+__version__ = version("diffpy.nmf_mapping")
+
+# End of file