mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.6.5.post0__py3-none-any.whl

{mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/RECORD

@@ -2,17 +2,18 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
 mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
 mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-mat3ra/esse/data/examples.py,sha256=Xrc5rv2MmkX-pJnUGs-go_WdFNQAcjgfpubdvszADv0,65467
+mat3ra/esse/data/examples.py,sha256=7HYWRVx6hI9pNLEvpW1RZbPF_nrhVuw_3UYZrmD7IGw,55540
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=IaDggGQIugdoSwGXOQlIxdzJTmuIZc7CZqZUT8Y1J-s,1813142
+mat3ra/esse/data/schemas.py,sha256=b8UItIb2rwut4MY2UYhqWWEx_YFGSJLxM34YjCuoNO4,1836026
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/element.py,sha256=Hms1a2wxd4AOI3b6ht2bjl5KLRZR9W_lk_vaUWhdcv0,2948
+mat3ra/esse/models/coordinates_shape_enum.py,sha256=YePazJ_MnDUPF9IwnaiQza0w0DLPm_WpGImQK3TuKGo,319
+mat3ra/esse/models/element.py,sha256=n_06XRiBOS9Tq_z08YGu5_nZDuqLnkxsfAe9mqYON2s,2944
 mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py,sha256=KJoqkT9hV3J_xJmaHCLx7bAEBxvGxz0_ZC76b9Auu2k,1451
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py,sha256=U1u7lcPwZCymrEfiOrkjT0nbvDDaiz83LiVUGKtx18s,1909
 mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=fxXOA1ddYqYwOJIZxYUjIJVgSH8FGlllqsyvi5qYrh8,74723
+mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=Pp3HsT4SoBr5q-axD55yPxQJtis4NrgLaxGCQlgB-9k,74723
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py,sha256=mnHklX-WdQl7yHBykTvnpid3zOzOVv6fr9kLCIhK85c,1271
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py,sha256=DEYl0xPnsY2XIyRIJhvny8BmaKLASkdBbIN1Xc-o--c,1180
@@ -25,7 +26,7 @@ mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py,sha256=CH5m4
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py,sha256=N2fxAVS3Bt-bwIpslNqyrQb2f3mCXY_S6Uc4heCz19E,1602
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py,sha256=k1G0aNawyd6Y1gPWeH4tFZxpd5wNXwpQiwMQMHUEI5k,34350
 mat3ra/esse/models/apse/materials/builders/slab/pymatgen/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py,sha256=vDb3Blhx1f0U-E6p325SaZS6c8FeGzsUdub_DQjPY0o,728
+mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py,sha256=P-6jXpG84bAsOMnr0EBSV-20MHpGViZOjcKSJqLVqxc,785
 mat3ra/esse/models/core/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/abstract/2d_data.py,sha256=QiWkaGXriph7QwLWF3LuRddSal7fLEakNMh2DkuCNCc,426
 mat3ra/esse/models/core/abstract/2d_plot.py,sha256=q2qJuDQ10UtiJvZcGzWWv9T9qHJ8HwP-kING3w6cUWM,812
@@ -52,6 +53,7 @@ mat3ra/esse/models/core/primitive/_1d_data_series.py,sha256=axKdgsXgeF95sKcBtWKS
 mat3ra/esse/models/core/primitive/_3d_lattice.py,sha256=B1V-vJnQ0_l4vvijdYBAiAzgxJS2mdLdsAukJibxjxg,673
 mat3ra/esse/models/core/primitive/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/primitive/array_of_3_booleans.py,sha256=06YLYsvCD7BP5fNee8e07YKrNZVNsfh9RpvBMj-k7-A,379
+mat3ra/esse/models/core/primitive/array_of_3_integers.py,sha256=L8Ufchk1rlzLkuFeFItAZTxr1HjD5cTD0WHVoCGXLoM,377
 mat3ra/esse/models/core/primitive/array_of_3_numbers.py,sha256=VjCYsMasQYN1agkBJelaVsBY3NK-fyuS0OobMGHjoNY,378
 mat3ra/esse/models/core/primitive/array_of_ids.py,sha256=JMTCZGq743-t61SNqFqPNX26yZNZ5I9APKoZ23_1z6w,484
 mat3ra/esse/models/core/primitive/array_of_strings.py,sha256=j8hck6B4rcpNc801v5shjFiwtWVXMX1e_kFr7WNfMpo,370
@@ -90,11 +92,12 @@ mat3ra/esse/models/core/reusable/atomic_string.py,sha256=HGERo3jqAURe_kWKQS4_fk8
 mat3ra/esse/models/core/reusable/atomic_strings.py,sha256=wvZwjAKPTfhD1RZk59G6t1-yQZZNpoKWxVca63QAeFo,631
 mat3ra/esse/models/core/reusable/atomic_vector.py,sha256=_XJEynxYb3CobXK3FX7tacIYBbVM2wdD6PsMPcBhd9M,430
 mat3ra/esse/models/core/reusable/atomic_vectors.py,sha256=AbeH2EwEG07Pzah_ZTdo9k0HPtZW9wfB-ztybUG1zg4,587
+mat3ra/esse/models/core/reusable/axis_enum.py,sha256=dyVkL-53ONey-3ZUGVGLLAlJahMmT8ketPO1k-Rg4Gg,219
 mat3ra/esse/models/core/reusable/band_gap.py,sha256=_L79BKX80sAH7ZuyxFSdomJLS2dq4iQJR4lNxe8xBEs,1168
 mat3ra/esse/models/core/reusable/categories.py,sha256=Z90c6gdSMUdEYwoThEyusMXb5ufqoQh-tISYafPWwME,1350
 mat3ra/esse/models/core/reusable/category_path.py,sha256=SFyMHOXwrIewKkr4lCZRfSO-oszEx29XEK6TuLJrBtQ,359
 mat3ra/esse/models/core/reusable/dielectric_tensor_component.py,sha256=_rr6oeTSxUp9iIwaDNt84oeu32_EMXB2vb-MeuxosjY,623
-mat3ra/esse/models/core/reusable/energy.py,sha256=DFRgaD8fgL5g47nsFpr2dInji_VKkFEQXlYAGiH-_xk,512
+mat3ra/esse/models/core/reusable/energy.py,sha256=ZlYKLdxiljlWW5MWiW-tj-7RJPFlsSRpFsV6QgwEJD0,512
 mat3ra/esse/models/core/reusable/energy_accuracy_levels.py,sha256=ndCRZOzYZZ-Ok-mjANEKtvOuMSQvE2WzCXqXvrJrNtA,655
 mat3ra/esse/models/core/reusable/file_metadata.py,sha256=DyPL1zQJR3HTyOGgvQzE7BxasTCkVRffeG_4WKfxf-8,520
 mat3ra/esse/models/core/reusable/frequency_function_matrix.py,sha256=I4B-ukMJ_aGpP_PHDd63bW8Jav1mreGeMiLqtrElIno,429
@@ -105,6 +108,14 @@ mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py,sha256=pd3oG1FfLevoA
 mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py,sha256=gLJkxLpRfNAixmVV1LCz-UHp-C55iq7SM7QJQnFSLWM,919
 mat3ra/esse/models/core/reusable/atomic_data/value_number.py,sha256=nEF8VBqob3JNGFogaJsaHWOchl_lGyh9MHDbFLF4h78,376
 mat3ra/esse/models/core/reusable/atomic_data/value_string.py,sha256=vwk-4oyLWQB7Qbw5dpUt79oaojZsJVlbZvPfp-3JH7U,348
+mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py,sha256=x3F0hTWnquvTngAvmbwwKJ547QuAvn_oLk6FRfY3Egg,956
+mat3ra/esse/models/core/reusable/coordinate_conditions/base.py,sha256=L7zYSATgDrli55qZhAutLnzOUXCp1PqTxL8-0XRO940,497
+mat3ra/esse/models/core/reusable/coordinate_conditions/box.py,sha256=MldQtO6zNM-C40C4EKR8k4p29RaGGJh_Hc8N2gCTfX8,733
+mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py,sha256=x9f179N27Ix8Djbj7MI_8XRkg02aMRNftZZclGV6-SU,721
+mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py,sha256=qlOpxIW7i5SowG5-rLSz6DAqIOlIIvPrQyqYMGoZmCQ,337
+mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py,sha256=hZHVpkgFEhuzuMXlvgsO7vntA1BGe_hm2W6pZWfkQ74,741
+mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py,sha256=-ZyoNpJTqu6i0EcWpV2t7n7OBuyFaGlICJFPbwpWsyk,660
+mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py,sha256=JW6AQQFLK_mLfh3HQjSdQsIe409XHLzmyCjGCjrft08,929
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py,sha256=A62Az-FUlQtAtprjSTr4WDHA1Xgan5YN8H9u_8yLEq4,78
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py,sha256=rMNirWgvD2MCc8jWTZmXCDEbKOcBl4Do5-R9W-mJIM4,652
@@ -126,7 +137,7 @@ mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py,sha256=g7
 mat3ra/esse/models/job/__init__.py,sha256=tQXT9GQRHDoVyW9AmI_Sjkqg78fkKSb4tL6TmWn--m4,64815
 mat3ra/esse/models/job/base.py,sha256=QZzYedxsoGbqQvIgLhBsCQDWvTlTgXM64-Jcy-Z4umc,8088
 mat3ra/esse/models/job/compute.py,sha256=strKlGY8VnnnFij3KxxZr2Hozf2_zhujhTb4cQxP5KU,5501
-mat3ra/esse/models/material/__init__.py,sha256=sghqE-Le2uLd6CMHeQs3Yyh-aqnab61msLCxCT0Vprw,11681
+mat3ra/esse/models/material/__init__.py,sha256=XoCMo_vYulZhkJv_V7n4jaw8Ee3ZmVgjD71P6L0DOcw,11673
 mat3ra/esse/models/material/consistency_check.py,sha256=6fF96LF_xOwT4k47Ez3ADx3-yVnREgwY95N5aA12o0c,934
 mat3ra/esse/models/material/conventional.py,sha256=y6PGJsMs4ktea-q9LGZnRIYscFjfWjdZFmeyehAJdBE,303
 mat3ra/esse/models/material/builders/base/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -136,63 +147,104 @@ mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builde
 mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py,sha256=1RpA1SmyVMGZOcOwW30Vl470e2nQFJNKhUSvyQBKmRo,2611
 mat3ra/esse/models/material/reusable/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/repetitions.py,sha256=CpJjyQLz0MoQsp5fiLSCNDE1NfajQYTRjUJTzLb9YHc,754
+mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py,sha256=96UP1nc0d_JpLlih92BGH_3eoHygs6Sc6nnppzyPi4U,15581
 mat3ra/esse/models/material/reusable/supercell_matrix_2d.py,sha256=Ul--ruw2s6JRVwu4y6M-YKSZBmZb6uI-pfC-Ua0ZWus,722
 mat3ra/esse/models/material/reusable/supercell_matrix_3d.py,sha256=tqKLcZyV3zaSq2I4dZR6mVB-EMoykMvOh-lBaKh_cZc,784
+mat3ra/esse/models/material/reusable/coordinate_conditions/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/material/reusable/coordinate_conditions/base.py,sha256=hJ1d7RipRxjQAa3X1mCLqJQDb7c_J75WZsjwRhjPHeI,501
+mat3ra/esse/models/material/reusable/coordinate_conditions/box.py,sha256=rmBBYJxNHm88JwLWt9dophRNDAJspUNNsPEs1_rUR5s,677
+mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py,sha256=qyI2xEO47u69sW-Fytbzw7vfyA2PuTd5aMnp_EZ6drs,744
+mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py,sha256=E-ty2O5JCPWlM4kQu4phYeNxk-GJiegV6kwi6h7ixfI,689
+mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py,sha256=TzA9skQ5GOEItZjlp3S2qCylZAhGFa6ZdF6qf3LJyuQ,676
+mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py,sha256=5opNLpzZj2s_v_gUHROv-joE6sfG-Sx2hMky3-fzz3Y,843
 mat3ra/esse/models/material/reusable/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/slab/enums.py,sha256=ahZsneu0LQal4eYK3wo1YbFZKogytxYYMm0DEh8e4KQ,252
 mat3ra/esse/models/material/reusable/slab/miller_indices.py,sha256=FIqFq2U34Q0g5zA8QF9twGHEc3vbkeyJb8fcexQJn8Q,467
 mat3ra/esse/models/material/reusable/slab/number_of_layers.py,sha256=-tw5Z2q1eIXe3rm3XOCI_ux31QS6463sb3n0qHQ8Tkc,440
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 mat3ra/esse/models/material/reusable/slab/termination.py,sha256=-Zh961QVKipjdbEgcD5Ddqjyftyo0ikNNiUl9334rEo,2364
+mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py,sha256=VEfVT6nel6uuC75bCHKMSwE7FsUerc_JvXVSm9QcKdo,14474
 mat3ra/esse/models/material/reusable/slab/vacuum.py,sha256=GlJFBUUYc8JP-zqdLXaUf899-3fy1X2p_sdzbpwPlw8,421
 mat3ra/esse/models/material/reusable/slab/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py,sha256=-MUlEELT-ec-0XtmZrsrs2HVviP-ITmhxJYiR_1ab5M,268
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+mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py,sha256=2r5ahhJxqdxiI0DlQ0ZynOCc3zmMq7_7S0t7VehzzSQ,16227
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 mat3ra/esse/models/materials_category/defects/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/configuration.py,sha256=_tkMnpsyQ1YggJXHIXUiNGRO8bUzIu0E8Ff5S72eFp8,12064
-mat3ra/esse/models/materials_category/defects/enums.py,sha256=mRxMaTANr1UiHyO2zBN2j5OchPCCf8FGOTKV1Ja6cSQ,245
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/configuration.py,sha256=e2ktSVdRIeVqA0t1qn2OPR60DUvvtTOeCUvrvJ0Tgjw,12302
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 mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py,sha256=wo9ul3W33KXnPFaC7jCrXZ8C6ZqBR5FawAiNeq7J2Sc,14018
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py,sha256=2M201dD4MklthjHH_cRoHhZlQfq-q95mnJeP8_RmaQI,14018
 mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py,sha256=3tnsqhI-MkC6rtLgmAWlZJCTMFVUgU1z-vkRokFaB2M,12282
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py,sha256=wUbdpvnBiX6GkKi0MEbN_rFqUHoNNQEgGN2iPUP9khk,12282
 mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py,sha256=aHvKbUTrwCBx4wPsqjcwygwLtt-EiiaF1HT-pKPCe2Y,12308
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py,sha256=8XPz4OHhV4Gsv1PGHxzq22AzdIjF4tia0XYSdEgG7D8,12308
 mat3ra/esse/models/materials_category/defects/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py,sha256=r2_0uqfUU5oq8EYwX9DJ387FkliyMI7g3ys1DmvdxKs,555
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+mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=kzGeDlzZIL7OWzXIeUlHqYQ-RPbIA-PgwQL9fzKNspQ,4464
+mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=4PQl3X_hqMFT7pvdSoe2dhBe_oGQK5El-dBE6Qtk7Bw,1564
 mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=I7B0fOArCkB-ow4zQ1CsirDmi_CNcb18bgjacHGcylQ,612
-mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=fB3LGSf4YkQFi5vuJIUxvH2plvB19tpr2gL6fG3KwV0,592
-mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=0nRb240Ql1936Es_Nh5X3WEq96U8yiN9SGrE6OGrOJ4,608
-mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=DvvOduED9zGYBq3UPA1tUjcXPVbN4VpjAnKIKo5H6V8,624
+mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=mZ_C7hSZoP7X-PnOAiDzVGzqGxJhSbzFn5Xa-zWFJdU,612
+mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=ZdTL4qFvrjzzFTbc9uXad4HhfyZ9NGlNTc_ckqrnUNM,592
+mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=5Z-xG3fDHLF1kGmJ4hCNnMNgSOmsF-10NAo1Y3NGkf0,608
+mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=mAtCohwWcKgteQXJ165SaNBe22ODn5s1Sm_eb9Kjolw,624
 mat3ra/esse/models/properties_directory/scalar/pressure.py,sha256=I6OrUOgvCUmXr1dD7Gfn17wAObEWVJW5vy6bdHf5qYE,443
-mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=4vtnFkt7Jp5skNV7PmHUgZyhQqukfYyVsVabYEwFs-U,635
-mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=D9lj_htWJ3rWRtSYwWbtr4NFzDt-XiHkJvagovKaj1U,600
-mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=8LK6JUM2cyDWywworErNIruRdzCnt8wltF0LzhpNdbM,592
+mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=3D0C5z5vkc49yD8nYPw09Ei8fC32Qkaf6F1B9uLjaHI,635
+mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=JR8w_mAI169UTf9IrhTJPFmo-AJa8LF_qk5bgS2_34U,600
+mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=9XZl68knWcbA-LIDVLlu5nZD5JAyZVEYzn0-aux_m3g,592
 mat3ra/esse/models/properties_directory/scalar/total_force.py,sha256=l8X_eaNZNgm5rT_vEsNm5uaxBhAs3zGAcY-3MQHKLss,581
-mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=-qmHf70tn52t9YFTRaUxUYj1ZQbmBCxuN8-14VZPFps,619
-mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=67Sykp-GWQ7BqzBM-eAIWI8OEww71hx6Iy-yw-pDjmg,613
+mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=hQmeSt2hdwNmjB8ZpdHqXkeTE9OqFTKeCVJq2mXBJk8,619
+mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=EhFVo08L1G0P_RmLZEiURxOiaHnMKGRZqy6fHMiTUEM,613
 mat3ra/esse/models/properties_directory/structural/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/structural/atomic_forces.py,sha256=yPM70FgjTSditbp9BweIRO6eqIPjUyLn0lZfK7c2iDw,900
 mat3ra/esse/models/properties_directory/structural/density.py,sha256=5DnHGdXovz-hGHM8EZBzeWM5s8_oaTZ16V1_p-UfvNw,439
@@ -415,11 +467,11 @@ mat3ra/esse/models/properties_directory/structural/elemental_ratio.py,sha256=wgP
 mat3ra/esse/models/properties_directory/structural/inchi.py,sha256=xCi4OEhXn8ie3zzA2W8fIM3lXNMxgk75tiZYFoQs1us,366
 mat3ra/esse/models/properties_directory/structural/inchi_key.py,sha256=bxthmbu3SOeuloWXgFnIOdKtf4cokXVIP_y8Ya9Pe08,381
 mat3ra/esse/models/properties_directory/structural/magnetic_moments.py,sha256=sgvKUcrr5iVhWTbalWt_-aGxUo9MFU9qLivCfmbr-nI,774
-mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=PMD6kvbyBnmulByWpV-CnpjUZaAadAhVqbEFST_97Eo,1793
+mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=2oDFx2MLr9sK2n_PlJVJzwkv2tAT3fmLBeZwefO1eys,1793
 mat3ra/esse/models/properties_directory/structural/p_norm.py,sha256=A6EJUYY6dzGH7Uq1jTCLj42ePRPSsg7pE4dOL3bxQmA,445
 mat3ra/esse/models/properties_directory/structural/symmetry.py,sha256=aJLmfkhOBRXsJRUacU49465EEa0P_rRU8Dq8lDRFjO8,840
 mat3ra/esse/models/properties_directory/structural/volume.py,sha256=nxXXQKaknwfKp43tslUza_lpa2BPpLrrIvwoq4C1ca8,443
-mat3ra/esse/models/properties_directory/structural/basis/__init__.py,sha256=cMUCwNAUqF7vV6pJXl81N9Pry9fLqu4l09a_p4AlBBE,3168
+mat3ra/esse/models/properties_directory/structural/basis/__init__.py,sha256=Bd0Hp8RuYQBKyRRNF86ygSosfI_Isi1hQb60nNgzF8k,3170
 mat3ra/esse/models/properties_directory/structural/basis/atomic_constraint.py,sha256=MJfolJSgvQ4zPWZi36Y-9fUUkfSnVBKW0HCDhxsEfHM,441
 mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py,sha256=GCngLkD-6_Xkn6WL0vqj5r14vJrnT-JE68TWMwCDAso,660
 mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py,sha256=BqRWld9jbvPw2hUYMu83QbFoZNvfXt2o-_w_TBB_aeY,779
@@ -447,7 +499,7 @@ mat3ra/esse/models/properties_directory/structural/patterns/ring.py,sha256=vZ7ts
 mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py,sha256=KnVmYAti3CfLIds1wVM8qW_cN75VGGdWQ7Ew3VFPpSE,742
 mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py,sha256=MuMgO1Gq1285cvnjASCcFsHOD2ArcSjrV2OOWISF-M4,558
-mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=ZJB2Kf-3McB_u_4hktv0eIS-iWPnk8nP5K_fEXTcp7M,1306
+mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=qYDT_FprEKq8lQLmayQD9LoHvzDU9j3fGvDrmQi5K9M,1306
 mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py,sha256=zQi62_9dhbhFfN-iaqvzftnuYWG8-iVKmVYIDID0v8w,915
 mat3ra/esse/models/property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/property/base.py,sha256=mb5Q1XgYt7WrFhUir0O99ufQNzhiJog0yfoqECokquA,5003
@@ -584,8 +636,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
 mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
 mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
 mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
-mat3ra_esse-2025.5.17.post1.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
-mat3ra_esse-2025.5.17.post1.dist-info/METADATA,sha256=PShK4ocKaiGbn56R2xgEC93aIbBFql8vMVveLV6Fs8M,9000
-mat3ra_esse-2025.5.17.post1.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
-mat3ra_esse-2025.5.17.post1.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
-mat3ra_esse-2025.5.17.post1.dist-info/RECORD,,
+mat3ra_esse-2025.6.5.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
+mat3ra_esse-2025.6.5.post0.dist-info/METADATA,sha256=hUvmcYUxd4FXC_cLXVQiGQRVTRKHjlq38rN3w1KvS4U,8999
+mat3ra_esse-2025.6.5.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+mat3ra_esse-2025.6.5.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
+mat3ra_esse-2025.6.5.post0.dist-info/RECORD,,

{mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.6.5.post0.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.7.1)
+Generator: setuptools (80.9.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py

@@ -1,22 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  materials_category/defects/enums/atom_placement_method.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class AtomPlacementMethod(Enum):
-    coordinate = "coordinate"
-    closest_site = "closest_site"
-    equidistant = "equidistant"
-    crystal_site = "crystal_site"
-    voronoi_site = "voronoi_site"
-
-
-class AtomPlacementMethodEnum(BaseModel):
-    atomPlacementMethod: Optional[AtomPlacementMethod] = None

mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py

@@ -1,18 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  materials_category/defects/enums/complex_defect_type.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class ComplexDefectType(Enum):
-    pair = "pair"
-
-
-class ComplexDefectTypeEnum(BaseModel):
-    complexDefectType: Optional[ComplexDefectType] = None

mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py

@@ -1,21 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  materials_category/defects/enums/coordinates_shape.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class CoordinatesShape(Enum):
-    sphere = "sphere"
-    cylinder = "cylinder"
-    rectangle = "rectangle"
-    triangular_prism = "triangular_prism"
-
-
-class CoordinatesShapeEnum(BaseModel):
-    coordinatesShape: Optional[CoordinatesShape] = None

mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py

@@ -1,19 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  materials_category/defects/enums/slab_defect_type.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from enum import Enum
-from typing import Optional
-
-from pydantic import BaseModel
-
-
-class SlabDefectType(Enum):
-    island = "island"
-    terrace = "terrace"
-
-
-class SlabDefectTypeEnum(BaseModel):
-    slabDefectType: Optional[SlabDefectType] = None

mat3ra/esse/models/materials_category/defects/enums.py

@@ -1,13 +0,0 @@
-# generated by datamodel-codegen:
-#   filename:  materials_category/defects/enums.json
-#   version:   0.28.5
-
-from __future__ import annotations
-
-from typing import Any
-
-from pydantic import RootModel
-
-
-class ESSE(RootModel[Any]):
-    root: Any