standardize export & restore of diffractometer configuration

MANIFEST.in

@@ -7,7 +7,9 @@ include pyproject.toml
 include pytest.ini
 
 recursive-include docs *.rst conf.py Makefile make.bat
-recursive-include Makefile README.md *.ipynb resources/*
+recursive-include . Makefile README.md *.ipynb resources/*
+recursive-include . e4c-config.json
+recursive-include . e4c-config.yml
 
 recursive-exclude * __pycache__
 recursive-exclude * *.py[co]

RELEASE_NOTES.rst

@@ -21,6 +21,16 @@ v1.1 (expected 2023-12)
 
 Add new geometries from upstream *libhkl*.
 
+New Features and/or Enhancements
+--------------------------------
+
+* Add ``DiffractometerConfiguration`` to export & restore configuration and orientation.
+* Add ``Petra3_p23_4c`` diffractometer geometry.
+* Add ``Petra3_p23_6c`` diffractometer geometry.
+* Add ``SoleilNanoscopiumRobot`` diffractometer geometry.
+* Add ``SoleilSixsMed2p3v2`` diffractometer geometry.
+* Export and reload diffractometer configuration as JSON string, YAML string, or Python dictionary.
+
 Fixes
 -----
 
@@ -29,6 +39,12 @@ Fixes
 Maintenance
 -----------
 
+* Add pre-commit checks.
+* Add ``apischema`` to package requirements.
+* Add test for ``or_swap()``.
+* Expand testing to to Py3.8 - Py3.11.
+* Fix code in ``util.restore_reflections()`` that failed unit tests locally.
+* Make it easier to find the SPEC command cross-reference table.
 * Update packaging to latest PyPA recommendations.
 
 v1.0.4 (released 2023-10-06)

docs/source/_static/e4c-config.json

@@ -0,0 +1,200 @@
+{
+    "geometry": "E4CV",
+    "engine": "hkl",
+    "library": "gi.repository.Hkl",
+    "mode": "bissector",
+    "canonical_axes": [
+        "omega",
+        "chi",
+        "phi",
+        "tth"
+    ],
+    "real_axes": [
+        "omega",
+        "chi",
+        "phi",
+        "tth"
+    ],
+    "reciprocal_axes": [
+        "h",
+        "k",
+        "l"
+    ],
+    "constraints": {
+        "omega": {
+            "low_limit": -180.0,
+            "high_limit": 180.0,
+            "value": 0.0,
+            "fit": true
+        },
+        "chi": {
+            "low_limit": -180.0,
+            "high_limit": 180.0,
+            "value": 0.0,
+            "fit": true
+        },
+        "phi": {
+            "low_limit": -180.0,
+            "high_limit": 180.0,
+            "value": 0.0,
+            "fit": true
+        },
+        "tth": {
+            "low_limit": -180.0,
+            "high_limit": 180.0,
+            "value": 0.0,
+            "fit": true
+        }
+    },
+    "samples": {
+        "main": {
+            "name": "main",
+            "lattice": {
+                "a": 1.54,
+                "b": 1.54,
+                "c": 1.54,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0
+            },
+            "reflections": [],
+            "UB": [
+                [
+                    4.079990459207523,
+                    -2.4982736282101165e-16,
+                    -2.4982736282101165e-16
+                ],
+                [
+                    0.0,
+                    4.079990459207523,
+                    -2.4982736282101165e-16
+                ],
+                [
+                    0.0,
+                    0.0,
+                    4.079990459207523
+                ]
+            ],
+            "U": [
+                [
+                    1.0,
+                    0.0,
+                    0.0
+                ],
+                [
+                    0.0,
+                    1.0,
+                    0.0
+                ],
+                [
+                    0.0,
+                    0.0,
+                    1.0
+                ]
+            ]
+        },
+        "vibranium": {
+            "name": "vibranium",
+            "lattice": {
+                "a": 6.283185307179586,
+                "b": 6.283185307179586,
+                "c": 6.283185307179586,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0
+            },
+            "reflections": [
+                {
+                    "reflection": {
+                        "h": 4.0,
+                        "k": 0.0,
+                        "l": 0.0
+                    },
+                    "position": {
+                        "omega": -145.451,
+                        "chi": 0.0,
+                        "phi": 0.0,
+                        "tth": 69.0966
+                    },
+                    "wavelength": 1.54,
+                    "orientation_reflection": false,
+                    "flag": 1
+                },
+                {
+                    "reflection": {
+                        "h": 0.0,
+                        "k": 4.0,
+                        "l": 0.0
+                    },
+                    "position": {
+                        "omega": -145.451,
+                        "chi": 0.0,
+                        "phi": 90.0,
+                        "tth": 69.0966
+                    },
+                    "wavelength": 1.54,
+                    "orientation_reflection": true,
+                    "flag": 1
+                },
+                {
+                    "reflection": {
+                        "h": 0.0,
+                        "k": 0.0,
+                        "l": 4.0
+                    },
+                    "position": {
+                        "omega": -145.451,
+                        "chi": 90.0,
+                        "phi": 0.0,
+                        "tth": 69.0966
+                    },
+                    "wavelength": 1.54,
+                    "orientation_reflection": true,
+                    "flag": 1
+                }
+            ],
+            "UB": [
+                [
+                    1.2217304763701863e-05,
+                    -0.9999999999253688,
+                    -1.7623547209572502e-15
+                ],
+                [
+                    -1.4926257043558267e-10,
+                    -1.4349296274686127e-42,
+                    -1.0000000000000002
+                ],
+                [
+                    0.9999999999253688,
+                    1.221730476364063e-05,
+                    -1.492626316575311e-10
+                ]
+            ],
+            "U": [
+                [
+                    1.2217304763701863e-05,
+                    -0.9999999999253688,
+                    -1.8235863128158895e-15
+                ],
+                [
+                    -1.4926257043558267e-10,
+                    -9.139696455822134e-27,
+                    -1.0000000000000002
+                ],
+                [
+                    0.9999999999253688,
+                    1.2217304763701863e-05,
+                    -1.4926257042444305e-10
+                ]
+            ]
+        }
+    },
+    "name": "e4c",
+    "datetime": "2023-11-01 16:11:39.049412",
+    "wavelength_angstrom": 1.54,
+    "energy_keV": 8.050921974025975,
+    "hklpy_version": "1.0.5.dev122+g473f61f",
+    "library_version": "v5.0.0.3001",
+    "python_class": "SimulatedE4CV",
+    "other": {}
+}

docs/source/_static/e4c-config.yml

@@ -0,0 +1,144 @@
+geometry: E4CV
+engine: hkl
+library: gi.repository.Hkl
+mode: bissector
+canonical_axes:
+- omega
+- chi
+- phi
+- tth
+real_axes:
+- omega
+- chi
+- phi
+- tth
+reciprocal_axes:
+- h
+- k
+- l
+constraints:
+    omega:
+        low_limit: -180.0
+        high_limit: 180.0
+        value: 0.0
+        fit: true
+    chi:
+        low_limit: -180.0
+        high_limit: 180.0
+        value: 0.0
+        fit: true
+    phi:
+        low_limit: -180.0
+        high_limit: 180.0
+        value: 0.0
+        fit: true
+    tth:
+        low_limit: -180.0
+        high_limit: 180.0
+        value: 0.0
+        fit: true
+samples:
+    main:
+        name: main
+        lattice:
+            a: 1.54
+            b: 1.54
+            c: 1.54
+            alpha: 90.0
+            beta: 90.0
+            gamma: 90.0
+        reflections: []
+        UB:
+        -   - 4.079990459207523
+            - -2.4982736282101165e-16
+            - -2.4982736282101165e-16
+        -   - 0.0
+            - 4.079990459207523
+            - -2.4982736282101165e-16
+        -   - 0.0
+            - 0.0
+            - 4.079990459207523
+        U:
+        -   - 1.0
+            - 0.0
+            - 0.0
+        -   - 0.0
+            - 1.0
+            - 0.0
+        -   - 0.0
+            - 0.0
+            - 1.0
+    vibranium:
+        name: vibranium
+        lattice:
+            a: 6.283185307179586
+            b: 6.283185307179586
+            c: 6.283185307179586
+            alpha: 90.0
+            beta: 90.0
+            gamma: 90.0
+        reflections:
+        -   reflection:
+                h: 4.0
+                k: 0.0
+                l: 0.0
+            position:
+                omega: -145.451
+                chi: 0.0
+                phi: 0.0
+                tth: 69.0966
+            wavelength: 1.54
+            orientation_reflection: false
+            flag: 1
+        -   reflection:
+                h: 0.0
+                k: 4.0
+                l: 0.0
+            position:
+                omega: -145.451
+                chi: 0.0
+                phi: 90.0
+                tth: 69.0966
+            wavelength: 1.54
+            orientation_reflection: true
+            flag: 1
+        -   reflection:
+                h: 0.0
+                k: 0.0
+                l: 4.0
+            position:
+                omega: -145.451
+                chi: 90.0
+                phi: 0.0
+                tth: 69.0966
+            wavelength: 1.54
+            orientation_reflection: true
+            flag: 1
+        UB:
+        -   - 1.2217304763701863e-05
+            - -0.9999999999253688
+            - -1.7623547209572502e-15
+        -   - -1.4926257043558267e-10
+            - -1.4349296274686127e-42
+            - -1.0000000000000002
+        -   - 0.9999999999253688
+            - 1.221730476364063e-05
+            - -1.492626316575311e-10
+        U:
+        -   - 1.2217304763701863e-05
+            - -0.9999999999253688
+            - -1.8235863128158895e-15
+        -   - -1.4926257043558267e-10
+            - -9.139696455822134e-27
+            - -1.0000000000000002
+        -   - 0.9999999999253688
+            - 1.2217304763701863e-05
+            - -1.4926257042444305e-10
+name: e4c
+datetime: '2023-11-01 16:13:24.744943'
+wavelength_angstrom: 1.54
+energy_keV: 8.050921974025975
+hklpy_version: 1.0.5.dev122+g473f61f
+library_version: v5.0.0.3001
+python_class: SimulatedE4CV
+other: {}

docs/source/api.rst

@@ -6,6 +6,7 @@ API Reference
    :glob:
 
    calc
+   configuration
    context
    diffract
    engine