From acfc00d32a72156f760cafcb8e016ea62572eed3 Mon Sep 17 00:00:00 2001
From: Simon Billinge <simon.billinge@gmail.com>
Date: Fri, 29 Mar 2024 15:08:32 -0400
Subject: [PATCH 1/3] dump method for diffraction_objects with test

---
 .../scattering_objects/diffraction_objects.py | 20 ++++++++++++++-
 .../utils/tests/test_diffraction_objects.py   | 25 +++++++++++++++++++
 2 files changed, 44 insertions(+), 1 deletion(-)
 create mode 100644 src/diffpy/utils/tests/test_diffraction_objects.py

diff --git a/src/diffpy/utils/scattering_objects/diffraction_objects.py b/src/diffpy/utils/scattering_objects/diffraction_objects.py
index 3cf1a808..b02c5225 100644
--- a/src/diffpy/utils/scattering_objects/diffraction_objects.py
+++ b/src/diffpy/utils/scattering_objects/diffraction_objects.py
@@ -14,7 +14,7 @@ class Diffraction_object():
     def __init__(self, name='', wavelength=None):
         self.name = name
         self.wavelength = wavelength
-        self.scat_quantities = {}
+        self.scat_quantity = ""
         self.on_q = [np.empty(1), np.empty(1)]
         self.on_tth = [np.empty(1), np.empty(1)]
         self.on_d = [np.empty(1), np.empty(1)]
@@ -401,3 +401,21 @@ def on_xtype(self, xtype):
         elif xtype.lower() in DQUANTITIES:
             return self.on_d
         pass
+
+    def dump(self, filepath, xtype=None):
+        if xtype is None:
+            xtype = " q"
+        if xtype == "q":
+            data_to_save = np.column_stack((self.on_q[0], self.on_q[1]))
+        elif xtype == "tth":
+            data_to_save = np.column_stack((self.on_tth[0], self.on_tth[1]))
+        else:
+            print(f"WARNING: cannot handle the xtype '{xtype}'")
+
+        with open(filepath, 'w') as f:
+            f.write(f"[Diffraction_object]\nname = {self.name}\nwavelength = {self.wavelength}\n"
+                    f"scat_quantity = {self.scat_quantity}\n")
+            for key, value in self.metadata.items():
+                f.write(f"{key} = {value}\n")
+            f.write("\n#### start data\n")
+            np.savetxt(f, data_to_save, delimiter=" ")
diff --git a/src/diffpy/utils/tests/test_diffraction_objects.py b/src/diffpy/utils/tests/test_diffraction_objects.py
new file mode 100644
index 00000000..333718e7
--- /dev/null
+++ b/src/diffpy/utils/tests/test_diffraction_objects.py
@@ -0,0 +1,25 @@
+import numpy as np
+from pathlib import Path
+from diffpy.utils.scattering_objects.diffraction_objects import Diffraction_object
+
+def test_dump(tmp_path):
+	x, y = np.linspace(0, 10, 11), np.linspace(0, 10, 11)
+	directory = Path(tmp_path)
+	file = directory / "testfile"
+	test = Diffraction_object()
+	test.wavelength = 1.54
+	test.name = "test"
+	test.scat_quantity = "x-ray"
+	test.insert_scattering_quantity(x, y, "q", metadata={"thing1": 1, "thing2": "thing2"})
+	test.dump(file, "q")
+	with open(file, "r") as f:
+		actual = f.read()
+	expected = ("[Diffraction_object]\nname = test\nwavelength = 1.54\nscat_quantity = x-ray\nthing1 = 1\n"
+				"thing2 = thing2\n\n#### start data\n0.000000000000000000e+00 0.000000000000000000e+00\n"
+				"1.000000000000000000e+00 1.000000000000000000e+00\n2.000000000000000000e+00 2.000000000000000000e+00\n"
+				"3.000000000000000000e+00 3.000000000000000000e+00\n4.000000000000000000e+00 4.000000000000000000e+00\n"
+				"5.000000000000000000e+00 5.000000000000000000e+00\n"
+				"6.000000000000000000e+00 6.000000000000000000e+00\n7.000000000000000000e+00 7.000000000000000000e+00\n"
+				"8.000000000000000000e+00 8.000000000000000000e+00\n9.000000000000000000e+00 9.000000000000000000e+00\n"
+				"1.000000000000000000e+01 1.000000000000000000e+01\n")
+	assert actual == expected

From 8ff049d8a8826ad529e43c04b9dd05fe8c2d9929 Mon Sep 17 00:00:00 2001
From: Simon Billinge <simon.billinge@gmail.com>
Date: Fri, 29 Mar 2024 15:10:42 -0400
Subject: [PATCH 2/3] pyproject.toml version number

---
 pyproject.toml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 53b7d419..87f8b86a 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -40,8 +40,8 @@ Issues = "https://github.com/diffpy/diffpy.utils/issues"
 [tool.setuptools-git-versioning]
 enabled = true
 template = "{tag}"
-dev_template = "{tag}.post{ccount}"
-dirty_template = "{tag}.post{ccount}"
+dev_template = "{tag}"
+dirty_template = "{tag}"
 
 [tool.setuptools.packages.find]
 where = ["src"]  # list of folders that contain the packages (["."] by default)

From b029999bae15e4b9e3ef3d38c8b131d3de25a0ea Mon Sep 17 00:00:00 2001
From: Simon Billinge <simon.billinge@gmail.com>
Date: Fri, 29 Mar 2024 15:12:08 -0400
Subject: [PATCH 3/3] news

---
 news/dump.rst | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 news/dump.rst

diff --git a/news/dump.rst b/news/dump.rst
new file mode 100644
index 00000000..48e83182
--- /dev/null
+++ b/news/dump.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* dump method to diffraction_object
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>