NXxas refactoring

.gitignore

@@ -1,6 +1,7 @@
 # Hidden files
 .*
 !.github
+!.readthedocs.yaml
 
 # Python byte / compiled / optimized
 *.py[cod]

.readthedocs.yaml

@@ -0,0 +1,13 @@
+version: 2
+
+build:
+  os: ubuntu-24.04
+  tools:
+    python: "3.14"
+  commands:
+    - pip install -r requirements.txt
+    - make clean
+    - make prepare
+    - make html
+    - mkdir -p $READTHEDOCS_OUTPUT/html
+    - cp -r build/manual/build/html/* $READTHEDOCS_OUTPUT/html/

contributed_definitions/NXabsorption_edge.nxdl.xml

@@ -0,0 +1,167 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet type="text/xsl" href="nxdlformat.xsl" ?>
+<!--
+# NeXus - Neutron and X-ray Common Data Format
+#
+# Copyright (C) 2008-2022 NeXus International Advisory Committee (NIAC)
+#
+# This library is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public
+# License as published by the Free Software Foundation; either
+# version 3 of the License, or (at your option) any later version.
+#
+# This library 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
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this library; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
+#
+# For further information, see http://www.nexusformat.org
+-->
+<definition name="NXabsorption_edge" type="group" extends="NXobject" category="base"
+  xmlns="http://definition.nexusformat.org/nxdl/3.1"
+  xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd">
+  <doc>
+    An absorption edge is a sharp discontinuity in the X-ray absorption spectrum
+    of an atom that occurs when the incident photon energy reaches the threshold
+    energy for exciting the atom from its neutral ground state to a core-vacancy
+    state.
+  </doc>
+  <field name="name" type="NX_CHAR" minOccurs="1" maxOccurs="1">
+    <doc>
+        Name of the absorption edge using `IUPAC notation`_ (e.g., ``K``,
+        ``L2``, ``M5``), which identifies the core-vacancy state of the
+        atom.
+
+        Correspondence between IUPAC notation and electron configuration,
+        expressed as vacancy notation (superscript :math:`-1`):
+
+        .. list-table::
+           :header-rows: 1
+
+           * - IUPAC
+             - Electron configuration
+           * - K
+             - :math:`1s^{-1}`
+           * - L1
+             - :math:`2s^{-1}`
+           * - L2
+             - :math:`2p_{1/2}^{-1}`
+           * - L3
+             - :math:`2p_{3/2}^{-1}`
+           * - M1
+             - :math:`3s^{-1}`
+           * - M2
+             - :math:`3p_{1/2}^{-1}`
+           * - M3
+             - :math:`3p_{3/2}^{-1}`
+           * - M4
+             - :math:`3d_{3/2}^{-1}`
+           * - M5
+             - :math:`3d_{5/2}^{-1}`
+           * - N1
+             - :math:`4s^{-1}`
+           * - N2
+             - :math:`4p_{1/2}^{-1}`
+           * - N3
+             - :math:`4p_{3/2}^{-1}`
+           * - N4
+             - :math:`4d_{3/2}^{-1}`
+           * - N5
+             - :math:`4d_{5/2}^{-1}`
+           * - N6
+             - :math:`4f_{5/2}^{-1}`
+           * - N7
+             - :math:`4f_{7/2}^{-1}`
+           * - O1
+             - :math:`5s^{-1}`
+           * - O2
+             - :math:`5p_{1/2}^{-1}`
+           * - O3
+             - :math:`5p_{3/2}^{-1}`
+           * - O4
+             - :math:`5d_{3/2}^{-1}`
+           * - O5
+             - :math:`5d_{5/2}^{-1}`
+           * - O6
+             - :math:`5f_{5/2}^{-1}`
+           * - O7
+             - :math:`5f_{7/2}^{-1}`
+           * - P1
+             - :math:`6s^{-1}`
+           * - P2
+             - :math:`6p_{1/2}^{-1}`
+           * - P3
+             - :math:`6p_{3/2}^{-1}`
+           * - P4
+             - :math:`6d_{3/2}^{-1}`
+           * - P5
+             - :math:`6d_{5/2}^{-1}`
+
+        Per IUPAC, subscripts may be dropped when unknown or irrelevant.
+        When two spin-orbit split levels are not distinguished, they may be
+        written together (e.g. ``L2,3``).
+
+        .. _IUPAC notation: https://doi.org/10.1002/xrs.1300200308
+    </doc>
+    <enumeration>
+      <item value="K"></item>
+      <item value="L1"></item>
+      <item value="L2"></item>
+      <item value="L3"></item>
+      <item value="L2,3"></item>
+      <item value="M1"></item>
+      <item value="M2"></item>
+      <item value="M3"></item>
+      <item value="M2,3"></item>
+      <item value="M4"></item>
+      <item value="M5"></item>
+      <item value="M4,5"></item>
+      <item value="N1"></item>
+      <item value="N2"></item>
+      <item value="N3"></item>
+      <item value="N2,3"></item>
+      <item value="N4"></item>
+      <item value="N5"></item>
+      <item value="N4,5"></item>
+      <item value="N6"></item>
+      <item value="N7"></item>
+      <item value="N6,7"></item>
+      <item value="O1"></item>
+      <item value="O2"></item>
+      <item value="O3"></item>
+      <item value="O2,3"></item>
+      <item value="O4"></item>
+      <item value="O5"></item>
+      <item value="O4,5"></item>
+      <item value="O6"></item>
+      <item value="O7"></item>
+      <item value="O6,7"></item>
+      <item value="P1"></item>
+      <item value="P2"></item>
+      <item value="P3"></item>
+      <item value="P2,3"></item>
+      <item value="P4"></item>
+      <item value="P5"></item>
+      <item value="P4,5"></item>
+    </enumeration>
+  </field>
+  <field name="energy" type="NX_FLOAT" units="NX_ENERGY" optional="true">
+    <doc>
+      Energy of the absorption edge.
+    </doc>
+  </field>
+  <group name="atom" type="NXatom" minOccurs="0" maxOccurs="1">
+    <doc>
+      The atom whose core electron is excited at this absorption edge.
+    </doc>
+    <field name="name" type="NX_CHAR" minOccurs="0" maxOccurs="1">
+      <doc>
+        Chemical symbol of the element (e.g. ``Fe``, ``Cu``).
+      </doc>
+    </field>
+  </group>
+</definition>