mat3ra-esse 2025.5.16.post1__py3-none-any.whl → 2025.5.17.post0__py3-none-any.whl

{mat3ra_esse-2025.5.16.post1.dist-info → mat3ra_esse-2025.5.17.post0.dist-info}/RECORD

@@ -2,17 +2,17 @@ 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=z40D4Xfl-7Zj7A_kDDIZFBKjxHozg7B1QQ64MR90YQY,51775
+mat3ra/esse/data/examples.py,sha256=ThOlaFxBZCJs3v8fSBP0XQZw0HL4JTi6KloWdIqx7hI,54800
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=_GZZMbyB7dYi2E6iUNmtoeSPqHUpnVeid-XvBD9_kTU,1647231
+mat3ra/esse/data/schemas.py,sha256=dLxU-CGYrq0TTfJOwpnd5ghhDKZqwp8I-vl6VLIGY8U,1779407
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/element.py,sha256=7dQRv2TN0q874odIyI5UII7A2-zsTkX60PxUikCBqlY,2944
+mat3ra/esse/models/element.py,sha256=BkbJnlxQ9b1uE9p9C4RfmTc5xCQ0Jzue66lSNHrHohw,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=TKHdmLpKbGB3ymtsYcKGzqO-LuroocN45Jh8uq6ALZ8,74723
+mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=Tz5Mz5r9W1qKZCoV-9NDsMMzzXWxzPBoA00kDFVeJis,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
@@ -94,7 +94,7 @@ mat3ra/esse/models/core/reusable/band_gap.py,sha256=_L79BKX80sAH7ZuyxFSdomJLS2dq
 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=yoi6fsqro_BZ9pclhknXCbHEnbDuwMnNLrkr7c61B3Y,512
+mat3ra/esse/models/core/reusable/energy.py,sha256=qGAgrXgJrZWyt70pptomMlvLrSt8d6_DD7lWfI_FndQ,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
@@ -109,7 +109,9 @@ mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py,sha256=A62Az
 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
 mat3ra/esse/models/definitions/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/definitions/chemical_elements.py,sha256=5Rc3-V1m7i_t20FgIVUs0njJL7s-JqYYTUqFufvH3AA,314
 mat3ra/esse/models/definitions/constants.py,sha256=53q7UtK31QOF3h4rVbOq4vNyXSqSjIL437A78i_5NaA,933
+mat3ra/esse/models/definitions/materials.py,sha256=Qzx6wi3SzRfILeuJlpAoOdFmC5VB1UOW3RkrLTg4XWU,301
 mat3ra/esse/models/definitions/units.py,sha256=4yoh-9dCLZhM02beLXVCuA4TpkPgm-QgEoWTvLkTBEs,296
 mat3ra/esse/models/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/enums/chemical_elements.py,sha256=HeEgUBgIGHe7EpGVYQ0uthkg-UDNeWMksgvzbrHjhZA,308
@@ -124,7 +126,7 @@ 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=rk8tAZN-0ZbMsSWjY_LuEDEERf6Qmf02i_CZpP9uapk,11673
+mat3ra/esse/models/material/__init__.py,sha256=Jg6TeT-SA-lLUwfWHlnMkwVqLziik-r3isPxtjXT_ns,11681
 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
@@ -145,8 +147,12 @@ mat3ra/esse/models/material/reusable/slab/vacuum.py,sha256=GlJFBUUYc8JP-zqdLXaUf
 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
 mat3ra/esse/models/materials_category/defects/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/configuration.py,sha256=OmdHq82gfc-mTwKTvTx_n-vrLj7HAmsbJuEr8vp6wPk,11925
+mat3ra/esse/models/materials_category/defects/configuration.py,sha256=Dv9ik3_Q2yDp5Re_MNrXyr_dpJ9SPqyofBrKn2QWvGg,11953
 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=KOgTM-Nf5dDcWd3jeaXRQqXMWSZUsWWBk1Rw4ZNXepk,12191
+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=fqCDslDtu05vFxoxoAHkdZK3pQeLTzhGY5MtMlpjWlA,14018
 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
 mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py,sha256=v9IU5XENca1s9-dezzmRxAQT-rtcUdBnHAU0DBkQJAY,399
@@ -164,15 +170,23 @@ mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundar
 mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/base_configuration.py,sha256=-U147Otr9n7CED5TKyejcaH8fLXPkCUIBoPjr5EThvA,10456
 mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/configuration.py,sha256=gr70EtIa9rnmFuoEh2mmm6m_Jj3o1QTExS8u2pu9rOU,10431
+mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair.py,sha256=FqxYnlPdufEQPg4wnMKgZKBCX8pc660uffyu0OF0JKo,33469
 mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py,sha256=P1pZbjMW3spvK0YHUrl3IJP_VojjHYmtgSUTiU7Mzhc,26775
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py,sha256=v9wGMjyrHcAl1TVuDl-aMWP-QIsfzM1lczo-dE8MeaY,870
-mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py,sha256=2ChmM5k0mzUy9Uz6isSAE7HWSu17fouMvLYo9woatg4,14132
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py,sha256=Gy7sWvQSWUNwlhlcDQ7TAfbyJdvBU5_Dq0PPtWZcnCA,13995
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py,sha256=lDrwc13UQpnWr4wNwR0nEN17JFUqYxRKLp1hnERtjxI,14040
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py,sha256=lNZcty5QMn2kCbz6ZbYCUFT3t3ZASSTqiqePF8W9tMk,14040
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py,sha256=rwe0oJhuRiRHmJux5fwAmHMNtcmfizgiiAbwQC_nraM,14025
 mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/configuration.py,sha256=a-ib5sO9Sjn1PlbK0_kYBBonzJtbfnK6aaCeh0jOWlE,11018
 mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py,sha256=n-EXP-Pb3ixpOwhi1GfoLq4yZG1o-ZwX2EXK_Z-U0Gg,13161
+mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py,sha256=5DURmT0rsZe_ZV31G4SkLUEzXkpWWru49m2tE63TV8w,13161
 mat3ra/esse/models/method/__init__.py,sha256=KErSMWtloFyYMkQVa8lWT-fox0LgnDD3395K9aLbNNY,668
 mat3ra/esse/models/method/categorized_method.py,sha256=f2dQIPERDoY61WL-KR_6dmAftRyPv_d_J6XSaV5yjqE,2479
 mat3ra/esse/models/method/method_parameters.py,sha256=CH4qkchLAsq_L0iaet5dESnbTePbQYfXK47U8MemrxQ,1086
@@ -352,7 +366,7 @@ mat3ra/esse/models/models_directory/legacy/dft.py,sha256=4S3t0S0Mbj1Vo2QqfZMJO3S
 mat3ra/esse/models/models_directory/legacy/ml.py,sha256=QRKfPsxElrbdDBLMCzcKtQ8dMqwes3IqiI4udyKGjJ0,1112
 mat3ra/esse/models/models_directory/legacy/unknown.py,sha256=GxE6kGWW1vv_gRNbatQcvgt0V5RVayroQVLclPs19Lk,1134
 mat3ra/esse/models/properties_directory/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/derived_properties.py,sha256=581g11RxSUAbbhlr-XJv2GKnJPfkuOy034s-aXEdnlY,3010
+mat3ra/esse/models/properties_directory/derived_properties.py,sha256=nu8IuB33ClDt8G-Su1zrJX80_MsVX3FTYrkE5An_-kw,3010
 mat3ra/esse/models/properties_directory/electronic_configuration.py,sha256=B0BdTCuUf25tXd2w2kJyLtnfNJwWUnl6tYhXeZvwFjQ,480
 mat3ra/esse/models/properties_directory/elemental/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/elemental/atomic_radius.py,sha256=VsSKIbLYl9GseztXyzggDAMyMH0qJ3s_9IS8lxYKz88,591
@@ -363,31 +377,31 @@ mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py,
 mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py,sha256=7ypgPAH8RgGlntishJctQeAFDsjBUbSoZ0GfRwue85I,1817
 mat3ra/esse/models/properties_directory/non_scalar/band_structure.py,sha256=W7-ZbbqDqEC42glSrpzvR__UvKeEA7rWEM5kDrp97BY,1588
 mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py,sha256=PSA9V0WCP0Zur_OmzFPLD_3X8Ovttl1z4yzMeWBDOy8,1295
-mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=_yg81L8sGD9CRId-4isg1AVUma2wmxOWN1qu7uSsvW4,2010
+mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=1Skq2pXK1rwpQDNXmumfFuF8pGltE11mCX4O_nsstiA,2010
 mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py,sha256=_1KlHVqxzjgh9Z36kpsjeHRi-SsjxhmLWt8wMYi_6rc,807
 mat3ra/esse/models/properties_directory/non_scalar/file_content.py,sha256=4sLUkzH_EQ-aViO7aCxhPgNDXIAr2MqfF6vQfZaC6pc,1429
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py,sha256=D54t-aVR681xVuXUsaHboyrOPWWuamNrpEEFrLDCT5g,851
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py,sha256=cPf7FiOgOUi1ozzirTq4tomjqWxAlk6zybuhsYrba1w,1256
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py,sha256=xDW1U9JsHKdoPZlTPmm-mDepEqHoOEomQNFDc1pPtbk,1278
-mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=czRkdDeljCnCAXZ0gQ755g4o43RBykyJd9Tcss2xbVI,1382
-mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=EISxSp_sZMf0w0uuRJlLrJbw2pV9O2bSi36DzZCVKN0,1403
+mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=tp77uuAKFfHR6WSTePBYjZzeVQvPhb35nlw_MdoEspA,1382
+mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=1spxI8O-zHQbsyd5Rd7TWl3s9VP2Bu1aQWVmURqS8_Q,1403
 mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py,sha256=4_U9JxGoTN6O81IhdZU3O8QMjNLdpXTw8O-ueTvEIj8,1384
 mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py,sha256=-vSlIz6eI38cijkRYXCoCP5L55f9zM9Z3VLICdpzbi8,1421
 mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py,sha256=dFsa5qUQo8PDiZG_tZ-DQX7YiXflvb_gcGQHm9NXmMc,758
-mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=8Vfmq8_EeWpqHh6_MGFMpR8GPCdwF9HsQGyYSlzV0gI,4458
-mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=N-r9hNGdDh7c_PcsHHs3FqTMtPWwl5Lw-t3SVhr2Vvs,1562
+mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=adCWQ6kk7P9OzLbl69UA6Xn1dDa3yN2aarZLEg_k_l4,4464
+mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=HxQzNK9nTg-Ry1chN4hkJknDi-YZzCXlBRFCHQf2D1Q,1562
 mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=eMtP2Or3BFOfGUWYafbjqs6aDpHN4fRPL1s07W7sfl0,612
-mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=cP3EYFQTPso83nNPwD-qrdCgtouSlvMorWazzRjuY5U,592
-mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=b2oKi7kAGRTvBJbHX663X8c64fmkPcZutOE2A-KeOk4,608
-mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=VPBXXE36KW5YQxRk5C39fHfZzbL8c5qGSSbo5_FshBM,624
+mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=4qE8A7FOkee3-P3pYsHxQ0fFYy_Z1uLS2Nxjqc2nX04,612
+mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=7FzkZGoAmO-NZsFTa-bt1PexLg2SgpmU1T5OgnmKvEg,592
+mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=Hau0IGtPnMYkz5iBt7Gs06EqTOQgXX4iU7Nc3SZtOQ8,608
+mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=A4zXxYMyLmskW-Io3ufvclzsyk6UUonxlmkLKNn9ieo,624
 mat3ra/esse/models/properties_directory/scalar/pressure.py,sha256=I6OrUOgvCUmXr1dD7Gfn17wAObEWVJW5vy6bdHf5qYE,443
-mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=Yd1CDnSzXBV7Nw8hZb8jzyKII2ck00KC-aTxHM61K3o,635
-mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=y3bG3HgGda0QIV6eRtm03P0asIebhY6ONTRt5nPFFnM,600
-mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=DdrvrboiaTOwJOqllzE3pyyFuyaE3FUn0OPuIburkLQ,592
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 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=sxeVsL1PMjrfDdCDHCpBjMwqN9WPCUNheeJfLjfbyHc,619
-mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=ZDZJvN5zDm3HV8nE-qsVbLRQOH3eUnJhO0lbWIEj0EQ,611
+mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=uLA6zm2S-AXiupOTHObJmdpP4PPMl5rBgKR_wMxJZ8o,619
+mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=CTHmszzH5cSpMhTMAFMpnCcFy7IU35FjHo8DX6wwX5g,611
 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
@@ -395,7 +409,7 @@ 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=i5GbSpFq2jK6ecAU91HQZbIal5etHCZ6e7LnCe7W4WA,1789
+mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=A0rzbku9mEXMt6HY-x1rz0UPTifBLzo0lW9JiOLWbMA,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
@@ -427,7 +441,7 @@ 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=Ov8NV4CcOwNtrpftDDupnGdgOIQKLyErwED_-HZ-xbg,1306
+mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=1fl3oDEDH4jnT_CtBAqY-HwUnJMi1OYUjrZhqfWqVaQ,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
@@ -564,8 +578,8 @@ 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-2025.5.16.post1.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
-mat3ra_esse-2025.5.16.post1.dist-info/METADATA,sha256=b4VJOAhW7fdX3K7P7GuIE27MngHs7tvZJ4kRf1Ew5IA,9000
-mat3ra_esse-2025.5.16.post1.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
-mat3ra_esse-2025.5.16.post1.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
-mat3ra_esse-2025.5.16.post1.dist-info/RECORD,,
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+mat3ra_esse-2025.5.17.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
+mat3ra_esse-2025.5.17.post0.dist-info/RECORD,,