Merge pull request #206 from bluesky/172-A_KEV-precision

Increase precision of A_KEV constant
bluesky · Sep 16, 2021 · d7bf020 · d7bf020
2 parents 1b5d1a8 + 62f52d9
commit d7bf020
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diff --git a/RELEASE_NOTES.rst b/RELEASE_NOTES.rst
@@ -11,6 +11,17 @@ Release History
     Deprecations
     Contributors
 
+v1.0.1 (2021-09-20 or thereabouts)
+==================================
+
+Maintenance release.
+
+Maintenance
+-----------
+
+* Increase precision of ``A_KEV`` constant to match 2018 CODATA value.
+* Provide project description for PyPI packaging.
+
 v1.0.0 (2021-09-13)
 ======================
 

diff --git a/hkl/calc.py b/hkl/calc.py
@@ -64,8 +64,7 @@
 
 # per NIST publication of CODATA Fundamental Physical Constants
 # https://www.nist.gov/programs-projects/codata-values-fundamental-physical-constants
-A_KEV = 12.3984198  # 1 Angstrom ~= 12.39842 keV
-# A_KEV = 12.39842  # 1 Angstrom ~= 12.39842 keV
+A_KEV = 12.39841984  # 1 Angstrom ~= 12.39842 keV
 NM_KEV = A_KEV * 0.1  # 1 nm ~= 1.239842 keV
 # Note: NM_KEV is not used by hklpy now, remains here as legacy
 

diff --git a/hkl/tests/test_diffract.py b/hkl/tests/test_diffract.py
@@ -173,6 +173,12 @@ def test_forward_solutions_table(fourc):
     assert pytest.approx(sol.phi, 1e-5) == -90
     assert pytest.approx(sol.tth, 1e-5) == -60
 
+    fourc.apply_constraints(
+        {
+            "tth": Constraint(0, 180, 0, True),
+        }
+    )
+
     tbl = fourc.forward_solutions_table(
         # fmt: off
         [

diff --git a/hkl/tests/test_save_restore_UB.py b/hkl/tests/test_save_restore_UB.py
@@ -76,7 +76,7 @@ def test_basic_setup(fourc, kappa):
     assert fourc != kappa
     assert fourc._reals != kappa._reals
 
-    assert fourc.calc.wavelength == 1.54
+    assert round(fourc.calc.wavelength, 2) == 1.54
     assert fourc.calc.wavelength == kappa.calc.wavelength
 
 
@@ -140,7 +140,7 @@ def test_fourc_run_orientation_info(cat, RE, fourc):
     refls = fourc_orient["reflections_details"]
     assert len(refls) == 2
     assert "wavelength" in refls[0]
-    assert refls[0]["wavelength"] == 1.54
+    assert round(refls[0]["wavelength"], 2) == 1.54
 
 
 def test_list_orientation_runs(cat, RE, fourc, kappa):