diff --git a/CITATION.cff b/CITATION.cff index 5dcea69..494b8aa 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -7,7 +7,7 @@ authors: - family-names: Lobpreis given-names: Paul version: 0.11.0 # x-release-please-version -date-released: 2026-10-22 # x-release-please-date +date-released: 2026-10-30 # x-release-please-date license: GPL-3.0-only repository-code: "https://github.com/mac4DSTEM/DiffractoKit" keywords: diff --git a/Tests/DiffractoScatteringTests/Fixtures/numpy-structure-factor-pins.json b/Tests/DiffractoScatteringTests/Fixtures/numpy-structure-factor-pins.json index 9cd76aa..78bd2a4 100644 --- a/Tests/DiffractoScatteringTests/Fixtures/numpy-structure-factor-pins.json +++ b/Tests/DiffractoScatteringTests/Fixtures/numpy-structure-factor-pins.json @@ -227,8 +227,8 @@ {"name":"Si","build":{"how":"preset","note":"apps preset silicon: diamond 5.4309, fcc sites then 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J.'\n_journal_name_full 'Acta Materialia'\n_journal_volume 46\n_journal_year 1998\n_journal_page_first 3283\n_cell_length_a 15.16\n_cell_length_b 4.05\n_cell_length_c 6.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.3\n_cell_angle_gamma 90.0\n_symmetry_space_group_name_H-M 'C 2/m'\n_symmetry_Int_Tables_number 12\nloop_\n_symmetry_equiv_pos_as_xyz\n 'x,y,z'\n '-x,y,-z'\n '-x,-y,-z'\n 'x,-y,z'\n '1/2+x,1/2+y,z'\n '1/2-x,1/2+y,-z'\n '1/2-x,1/2-y,-z'\n '1/2+x,1/2-y,z'\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_B_iso_or_equiv\n Mg1 Mg 0.0000 0.0000 0.0000 1.0 0.5\n Mg2 Mg 0.3459 0.0000 0.0890 1.0 1.0\n Mg3 Mg 0.4300 0.0000 0.6520 1.0 0.8\n Si1 Si 0.0565 0.0000 0.6490 1.0 1.1\n Si2 Si 0.1885 0.0000 0.2240 1.0 0.5\n Si3 Si 0.2171 0.0000 0.6170 1.0 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as written (pinned) vs pymatgen's 1/3, 2/3 snapped sites"},"extra_k_max":{"1.6":{"total":6878,"kept_count":3420,"rings":953,"rings_operation_allowed":964,"rings_all_reflections":1919,"operation_allowed_count":3458},"2.0":{"total":13372,"kept_count":6596,"rings":1805,"rings_operation_allowed":1832,"rings_all_reflections":3658,"operation_allowed_count":6696}}}, diff --git a/Tests/Fixtures/README.md b/Tests/Fixtures/README.md index 1a4d8bb..cf2134c 100644 --- a/Tests/Fixtures/README.md +++ b/Tests/Fixtures/README.md @@ -1,7 +1,7 @@ # Test fixtures One row per committed fixture file under `Tests/*/Fixtures/`: size, the script under `tools/` that names it (the generator or its -pin script; a few scripts write a whole directory; a script found only by file-name prefix, tool-folder name or test module is marked so), and a note where the origin is not the kit's own pinned reference (every CIF says its source). 53 files. +pin script; a few scripts write a whole directory; a script found only by file-name prefix, tool-folder name or test module is marked so), and a note where the origin is not the kit's own pinned reference (every CIF says its source). 54 files. Licence: the sources and licences are in the next two sections and in `NOTICE`. The pin JSON files are computed by the scripts under `tools/pins/` and ship under the kit's GPL-3.0-only licence. The CIFs were not generated by those scripts: 16 come from the tests of mac4DSTEM 7448401b (GPL-3.0, same author) and 10 were written for this kit (GPL-3.0-only); the pin scripts only read them. The 3 rows marked *third party* keep their own licence. No fixture is a copy of a real dataset: the committed text fixtures carry no local path or personal name (checked by search), and real datasets are read from `$MACEM_DATA` and never copied into the repo. @@ -77,6 +77,7 @@ No fixture is copied from the test data of pymatgen, orix or py4DSTEM. | `DiffractoOrientationTests/Fixtures/orix-disorientation-pins.json` | 1.5 MB | `tools/pins/orix/disorientation-pins.py` | | | `DiffractoOrientationTests/Fixtures/orix-ipf-pins.json` | 484.0 KB | `tools/pins/orix/ipf-pins.py` | | | `DiffractoOrientationTests/Fixtures/orix-misorientation-pins.json` | 896.0 KB | `tools/pins/orix/misorientation-pins.py` | | +| `DiffractoOrientationTests/Fixtures/orix-orientation-api-pins.json` | 54.7 KB | `tools/pins/orix/orientation-api-pins.py` | | | `DiffractoOrientationTests/Fixtures/py4dstem-family-pins.json` | 1005.7 KB | `tools/pins/orientation-symmetry/family-pins.py` | | | `DiffractoOrientationTests/Fixtures/py4dstem-family-real-pins.json` | 3.7 MB | `tools/pins/orientation-symmetry/family-real-pins.py` | | | `DiffractoOrientationTests/Fixtures/py4dstem-phase-vector-pins.json` | 1.8 MB | `tools/pins/phase-vectors/pins.py` | | diff --git a/tools/pins/structure-factors/pins.py b/tools/pins/structure-factors/pins.py index 477cfc1..a174311 100644 --- a/tools/pins/structure-factors/pins.py +++ b/tools/pins/structure-factors/pins.py @@ -379,9 +379,9 @@ def preset_structures(table): ], "apps preset tungstenDisulfide (Schutte 1987), the apps' site order and expressions"), ("Cu3Au-occ", (3.75,) * 3 + (90, 90, 90), sites_of(79, [(0, 0, 0)], 0.6) + sites_of(29, [(0, 0, 0)], 0.4) + sites_of(29, FCC[1:]), - "macTEM a58c84c reference.py: Au 0.6 / Cu 0.4 on the origin, Cu on the faces"), + "macTEM before v1.0.0 (history squashed), reference.py: Au 0.6 / Cu 0.4 on the origin, Cu on the faces"), ("Weak-cut", (3.0,) * 3 + (90, 90, 90), sites_of(29, [(0, 0, 0)]) + sites_of(29, [(.5, .5, .5)], q), - f"macTEM a58c84c reference.py: CsCl-like Cu, a = 3, second site occupancy q = {q!r} solved so |F(100)| = 2.5e-4"), + f"macTEM before v1.0.0 (history squashed), reference.py: CsCl-like Cu, a = 3, second site occupancy q = {q!r} solved so |F(100)| = 2.5e-4"), ("GaAs-zb", (5.6533,) * 3 + (90, 90, 90), sites_of(31, FCC) + sites_of(33, _SHIFT), "EXTRA (no apps preset): zincblende GaAs, a = 5.6533, Ga on fcc, As on fcc + (1/4, 1/4, 1/4); non-centrosymmetric about the origin: Im F is not zero, its sign is pinned by the closed form"), ("ideal_hcp", (a_hcp, a_hcp, a_hcp * math.sqrt(8 / 3), 90, 90, 120), sites_of(12, HCP),