mat3ra-esse 2025.8.9.post0__py3-none-any.whl → 2025.8.14.post0__py3-none-any.whl

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Files changed (11) hide show
  1. mat3ra/esse/data/schemas.py +1 -1
  2. mat3ra/esse/models/software/template.py +2 -1
  3. mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -1
  4. mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -1
  5. mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
  6. mat3ra/esse/models/workflow/unit/input/_inputItem.py +3 -1
  7. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/METADATA +1 -1
  8. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/RECORD +11 -11
  9. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/WHEEL +0 -0
  10. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/licenses/LICENSE.md +0 -0
  11. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/software/template.py CHANGED
@@ -21,6 +21,7 @@ class TemplateSchema(BaseModel):
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  applicationVersion: Optional[str] = None
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  executableName: Optional[str] = None
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  contextProviders: Optional[List[NameResultSchema]] = None
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+ isManuallyChanged: Optional[bool] = None
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  name: str
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  """
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  Input file name. e.g. pw_scf.in
@@ -29,7 +30,7 @@ class TemplateSchema(BaseModel):
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  """
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  Content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
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- rendered: str
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+ rendered: Optional[str] = None
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  """
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  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
mat3ra/esse/models/software_directory/modeling/unit/execution.py CHANGED
@@ -200,7 +200,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
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  """
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  Content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
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- rendered: str
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+ rendered: Optional[str] = None
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  """
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  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
mat3ra/esse/models/software_directory/scripting/unit/execution.py CHANGED
@@ -200,7 +200,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
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  """
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  Content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
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- rendered: str
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+ rendered: Optional[str] = None
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  """
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  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
mat3ra/esse/models/workflow/unit/input/_input.py CHANGED
@@ -18,7 +18,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
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  """
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  Content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
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- rendered: str
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+ rendered: Optional[str] = None
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  """
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  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
mat3ra/esse/models/workflow/unit/input/_inputItem.py CHANGED
@@ -4,6 +4,8 @@
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  from __future__ import annotations
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+ from typing import Optional
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+
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  from pydantic import BaseModel
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@@ -16,7 +18,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
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  """
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  Content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
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- rendered: str
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+ rendered: Optional[str] = None
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  """
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  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
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  """
{mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: mat3ra-esse
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- Version: 2025.8.9.post0
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+ Version: 2025.8.14.post0
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  Summary: Excellent Source of Schemas and Examples.
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  Author-email: "Exabyte Inc." <info@mat3ra.com>
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  License: # LICENSE
{mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.14.post0.dist-info}/RECORD RENAMED
@@ -4,7 +4,7 @@ mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
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  mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  mat3ra/esse/data/examples.py,sha256=4RnMfttGXa_mRh7w5KHZS8RDpI2dIXPSGdQyWPLnbrY,145664
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  mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
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- mat3ra/esse/data/schemas.py,sha256=Ik2Um9fo4eXPbOZXwHevcqUV3dFh2DXPRaXYzwHS-ps,3191685
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+ mat3ra/esse/data/schemas.py,sha256=5xfSeOWHwZY7pBEIH-8ummGTFJPqOWwxAZvGsmIRfqA,3191669
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  mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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  mat3ra/esse/models/element.py,sha256=xuuFQRP6wE4SFXggipRsAexGPo10DorQqoWUG_pUnPA,2950
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  mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
@@ -469,7 +469,7 @@ mat3ra/esse/models/software/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiO
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  mat3ra/esse/models/software/application.py,sha256=_GYziemq6s_Cqvra7qT-ZdT_ib168hlqA7GxRS-KLk8,1359
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  mat3ra/esse/models/software/executable.py,sha256=pLG2bpGO1baoOLNY1zK1AeNueSvSnJWqEVGRHejfex8,1630
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  mat3ra/esse/models/software/flavor.py,sha256=jfuIS4FACisUbagX3zvdRD16TpRnQ9eui-mLVWg1nno,2333
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- mat3ra/esse/models/software/template.py,sha256=t-D9dRt3FzY7p452VkzWxmr0pS9gKJ8qpyO5wcctIN4,1150
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+ mat3ra/esse/models/software/template.py,sha256=i3kPaOabpVPGahMajLdhFc0O-umW-a-CkFAEWWHLJtE,1212
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  mat3ra/esse/models/software_directory/ml/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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  mat3ra/esse/models/software_directory/ml/exabyteml.py,sha256=EZsHS_b2XShzzSP6DSW1L7v2THz6FlcN2Jj2kUYWiEA,582
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  mat3ra/esse/models/software_directory/ml/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -492,13 +492,13 @@ mat3ra/esse/models/software_directory/modeling/vasp.py,sha256=nAutKdGw4rnzzPVE5u
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  mat3ra/esse/models/software_directory/modeling/espresso/__init__.py,sha256=buLYtcBmCwYAD0fUC05bRtfoeK2HAQsK04msdpDy6AI,808
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  mat3ra/esse/models/software_directory/modeling/espresso/arguments.py,sha256=MVMYJEb_qQ8IkQjj3vuMBe2z0iF1BKxPzdGNRUyNIhg,2028
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  mat3ra/esse/models/software_directory/modeling/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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- mat3ra/esse/models/software_directory/modeling/unit/execution.py,sha256=0cQbEAAwHTNIVlhuzR9-20ravimp0s4ICIa6m4ukMAE,8115
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+ mat3ra/esse/models/software_directory/modeling/unit/execution.py,sha256=aBJ0-jYS7S0PcxIcKbFKUJKcq2ccvInkceTnqmBGeY4,8132
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  mat3ra/esse/models/software_directory/scripting/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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  mat3ra/esse/models/software_directory/scripting/jupyter_lab.py,sha256=SP5FwLVFrP4ah3u1ilvGfjhJaQSUjea187qvHiSGUi4,1734
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  mat3ra/esse/models/software_directory/scripting/python.py,sha256=_HxVAX-VE8FqkOFOz6rPdtgnpyiiGrwykim5sFBmRSM,2139
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  mat3ra/esse/models/software_directory/scripting/shell.py,sha256=SID-msgkNSCsCVm6Ln5Zw0xMRkieOM2s0JUEOLeQak8,2051
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  mat3ra/esse/models/software_directory/scripting/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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- mat3ra/esse/models/software_directory/scripting/unit/execution.py,sha256=tSaaKxtJa0Bs7c5f0LVDtRykkQWi9kqKcvvWe_9lSDg,8084
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+ mat3ra/esse/models/software_directory/scripting/unit/execution.py,sha256=oWxk_VRoT13oy60ciGdL-gjzy1J6jY7qpCWCTfWo8m4,8101
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  mat3ra/esse/models/system/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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  mat3ra/esse/models/system/_material.py,sha256=LHmGZ_o56EHi9BfVRwRpDNzDZQOYywWl_eb4vIEZzPc,522
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  mat3ra/esse/models/system/_parent_job.py,sha256=14FFwVJCaWy4EOMmRzN-qSHOpJpQYx6NbeKl7tMGzOs,510
@@ -551,8 +551,8 @@ mat3ra/esse/models/workflow/unit/processing.py,sha256=DyJe3LQ6k1CWmezkc0Vg5aB3_W
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  mat3ra/esse/models/workflow/unit/reduce.py,sha256=nSu3YZOuruqwdzWxoTL8m8R5d5NIx9D3i27TqHvisW4,2992
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  mat3ra/esse/models/workflow/unit/subworkflow.py,sha256=PkZFIbiW8Vhi8BTn1r8gi5f3T8GKVGK1BRCyFW9XYXE,2648
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  mat3ra/esse/models/workflow/unit/input/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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- mat3ra/esse/models/workflow/unit/input/_input.py,sha256=E5XgVUuwtTIodyjVqfpksAym2DooMv5onyJpWqeIaLE,1302
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- mat3ra/esse/models/workflow/unit/input/_inputItem.py,sha256=k8fVHW9kKRt8VGbBwUF22WJsF6qwUuySDsGoO4nXkqo,538
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+ mat3ra/esse/models/workflow/unit/input/_input.py,sha256=uF1-EJ3eTOttOKlLiMI86ABg3yE3tFr2ayneWX9cRZU,1319
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+ mat3ra/esse/models/workflow/unit/input/_inputItem.py,sha256=1U7k57TiosIR0ANCxQuKvDYW5KKNmLZ9Yn0r2pzqnMg,584
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  mat3ra/esse/models/workflow/unit/input/_inputItemId.py,sha256=Fz8Nad2oYiSWv4_r_udzjTAn3klBXaM32Vx6Nx5h6mQ,555
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  mat3ra/esse/models/workflow/unit/input/_inputItemScope.py,sha256=fTCCX3tnERlU7mUd24ufRor3ZEFUKyaRZ-noroZ_KF4,392
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  mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py,sha256=EWese8D4VOvFbvTGxPS19Iw0RGu9uVo9r1VddFdYWnc,469
@@ -567,8 +567,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
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  mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
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  mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
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  mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
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- mat3ra_esse-2025.8.9.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
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- mat3ra_esse-2025.8.9.post0.dist-info/METADATA,sha256=k3Q9ZsS_BEzVYqQkKja-uGUIEEyCbLqDugfnX4XAZfA,9012
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- mat3ra_esse-2025.8.9.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- mat3ra_esse-2025.8.9.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
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- mat3ra_esse-2025.8.9.post0.dist-info/RECORD,,
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+ mat3ra_esse-2025.8.14.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
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+ mat3ra_esse-2025.8.14.post0.dist-info/METADATA,sha256=poRiM-KvHmK0zQsMMzm4IGUipHv5_LEmUTDBnpa5gl0,9013
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+ mat3ra_esse-2025.8.14.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ mat3ra_esse-2025.8.14.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
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+ mat3ra_esse-2025.8.14.post0.dist-info/RECORD,,