emmet-builders 0.84.9__tar.gz → 0.84.10rc0__tar.gz

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Files changed (96) hide show
  1. {emmet_builders-0.84.9/emmet_builders.egg-info → emmet_builders-0.84.10rc0}/PKG-INFO +2 -1
  2. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/vasp/task_validator.py +2 -1
  3. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0/emmet_builders.egg-info}/PKG-INFO +2 -1
  4. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet_builders.egg-info/requires.txt +1 -0
  5. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/requirements/ubuntu-latest_py3.11.txt +23 -16
  6. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/requirements/ubuntu-latest_py3.11_extras.txt +34 -27
  7. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/requirements/ubuntu-latest_py3.12.txt +23 -16
  8. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/requirements/ubuntu-latest_py3.12_extras.txt +34 -27
  9. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/setup.py +1 -0
  10. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/MANIFEST.in +0 -0
  11. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/__init__.py +0 -0
  12. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/abinit/__init__.py +0 -0
  13. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/abinit/phonon.py +0 -0
  14. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/abinit/sound_velocity.py +0 -0
  15. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/feff/__init__.py +0 -0
  16. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/feff/xas.py +0 -0
  17. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/__init__.py +0 -0
  18. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/absorption_spectrum.py +0 -0
  19. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/alloys.py +0 -0
  20. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/basic_descriptors.py +0 -0
  21. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/bonds.py +0 -0
  22. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/chemenv.py +0 -0
  23. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/corrected_entries.py +0 -0
  24. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/dielectric.py +0 -0
  25. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/elasticity.py +0 -0
  26. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/electrodes.py +0 -0
  27. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/electronic_structure.py +0 -0
  28. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/magnetism.py +0 -0
  29. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/ml.py +0 -0
  30. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/optimade.py +0 -0
  31. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/oxidation_states.py +0 -0
  32. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/piezoelectric.py +0 -0
  33. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/provenance.py +0 -0
  34. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/robocrys.py +0 -0
  35. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/similarity.py +0 -0
  36. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/substrates.py +0 -0
  37. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/summary.py +0 -0
  38. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/materials/thermo.py +0 -0
  39. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/matscholar/missing_compositions.py +0 -0
  40. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/mobility/__init__.py +0 -0
  41. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/mobility/migration_graph.py +0 -0
  42. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/__init__.py +0 -0
  43. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/atomic.py +0 -0
  44. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/bonds.py +0 -0
  45. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/electric.py +0 -0
  46. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/metal_binding.py +0 -0
  47. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/orbitals.py +0 -0
  48. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/redox.py +0 -0
  49. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/summary.py +0 -0
  50. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/thermo.py +0 -0
  51. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/trajectory.py +0 -0
  52. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/molecules/vibration.py +0 -0
  53. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/qchem/__init__.py +0 -0
  54. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/qchem/molecules.py +0 -0
  55. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/settings.py +0 -0
  56. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/utils.py +0 -0
  57. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/vasp/__init__.py +0 -0
  58. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/vasp/materials.py +0 -0
  59. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
  60. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet_builders.egg-info/SOURCES.txt +0 -0
  61. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet_builders.egg-info/dependency_links.txt +0 -0
  62. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet_builders.egg-info/not-zip-safe +0 -0
  63. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/emmet_builders.egg-info/top_level.txt +0 -0
  64. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/requirements/deployment.txt +0 -0
  65. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/setup.cfg +0 -0
  66. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/__init__.py +0 -0
  67. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/conftest.py +0 -0
  68. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/__init__.py +0 -0
  69. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_atomic.py +0 -0
  70. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_bonds.py +0 -0
  71. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_electric.py +0 -0
  72. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_metal_binding.py +0 -0
  73. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_orbitals.py +0 -0
  74. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_redox.py +0 -0
  75. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_summary.py +0 -0
  76. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_thermo.py +0 -0
  77. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_trajectory.py +0 -0
  78. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/molecules/test_vibration.py +0 -0
  79. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_absorption.py +0 -0
  80. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_basic_descriptors.py +0 -0
  81. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_chemenv.py +0 -0
  82. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_corrected_entries_thermo.py +0 -0
  83. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_dielectric.py +0 -0
  84. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_elasticity.py +0 -0
  85. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_electronic_structure.py +0 -0
  86. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_magnetism.py +0 -0
  87. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_materials.py +0 -0
  88. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_ml.py +0 -0
  89. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_mobility.py +0 -0
  90. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_oxidation.py +0 -0
  91. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_piezoelectric.py +0 -0
  92. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_qchem.py +0 -0
  93. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_similarity.py +0 -0
  94. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_summary.py +0 -0
  95. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_utils.py +0 -0
  96. {emmet_builders-0.84.9 → emmet_builders-0.84.10rc0}/tests/test_vasp.py +0 -0
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.4
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  Name: emmet-builders
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- Version: 0.84.9
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+ Version: 0.84.10rc0
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  Summary: Builders for the Emmet Library
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  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
@@ -13,6 +13,7 @@ Requires-Dist: maggma>=0.57.6
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  Requires-Dist: matminer>=0.9.1
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  Requires-Dist: solvation-analysis>=0.4.0
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  Requires-Dist: MDAnalysis>=2.7.0
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+ Requires-Dist: pymatgen-io-validation>=0.1.0
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  Provides-Extra: test
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  Requires-Dist: pre-commit; extra == "test"
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  Requires-Dist: pytest; extra == "test"
@@ -5,7 +5,8 @@ from emmet.builders.settings import EmmetBuildSettings
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  from emmet.builders.utils import get_potcar_stats
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  from emmet.core.tasks import TaskDoc
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  from emmet.core.vasp.calc_types.enums import CalcType
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- from emmet.core.vasp.validation import DeprecationMessage, ValidationDoc
8
+ from emmet.core.vasp.validation import DeprecationMessage
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+ from emmet.core.vasp.validation_legacy import ValidationDoc
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10
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  class TaskValidator(MapBuilder):
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
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  Name: emmet-builders
3
- Version: 0.84.9
3
+ Version: 0.84.10rc0
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  Summary: Builders for the Emmet Library
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  Home-page: https://github.com/materialsproject/emmet
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  Author: The Materials Project
@@ -13,6 +13,7 @@ Requires-Dist: maggma>=0.57.6
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  Requires-Dist: matminer>=0.9.1
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  Requires-Dist: solvation-analysis>=0.4.0
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  Requires-Dist: MDAnalysis>=2.7.0
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+ Requires-Dist: pymatgen-io-validation>=0.1.0
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  Provides-Extra: test
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  Requires-Dist: pre-commit; extra == "test"
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  Requires-Dist: pytest; extra == "test"
@@ -3,6 +3,7 @@ maggma>=0.57.6
3
3
  matminer>=0.9.1
4
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  solvation-analysis>=0.4.0
5
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  MDAnalysis>=2.7.0
6
+ pymatgen-io-validation>=0.1.0
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7
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  [docs]
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  mkdocs
@@ -8,7 +8,7 @@ aioitertools==0.12.0
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  # via maggma
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  annotated-types==0.7.0
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  # via pydantic
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- ase==3.25.0
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+ ase==3.26.0
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  # via pymatgen-analysis-diffusion
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  attrs==25.3.0
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  # via
@@ -19,9 +19,9 @@ bcrypt==4.3.0
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  # via paramiko
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  bibtexparser==1.4.3
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  # via pymatgen
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- boto3==1.40.1
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+ boto3==1.40.10
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  # via maggma
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- botocore==1.40.1
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+ botocore==1.40.10
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  # via
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  # boto3
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  # s3transfer
@@ -31,11 +31,11 @@ cffi==1.17.1
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  # via
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  # cryptography
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  # pynacl
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- charset-normalizer==3.4.2
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+ charset-normalizer==3.4.3
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  # via requests
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  contourpy==1.3.3
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  # via matplotlib
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- cryptography==44.0.1
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+ cryptography==45.0.6
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  # via paramiko
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  cycler==0.12.1
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  # via matplotlib
@@ -43,11 +43,11 @@ dnspython==2.7.0
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  # via
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  # maggma
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  # pymongo
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- emmet-core[all]==0.84.8
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+ emmet-core[all]==0.84.9
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  # via emmet-builders (setup.py)
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- filelock==3.18.0
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+ filelock==3.19.1
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  # via mdanalysis
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- fonttools==4.59.0
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+ fonttools==4.59.1
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  # via matplotlib
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  griddataformats==1.0.2
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  # via mdanalysis
@@ -77,13 +77,13 @@ jsonschema==4.25.0
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  # via maggma
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  jsonschema-specifications==2025.4.1
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  # via jsonschema
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- kiwisolver==1.4.8
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+ kiwisolver==1.4.9
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  # via matplotlib
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  latexcodec==3.0.1
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  # via pybtex
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  lazy-loader==0.4
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  # via scikit-image
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- maggma==0.71.5
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+ maggma==0.72.0
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  # via emmet-builders (setup.py)
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  matminer==0.9.3
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  # via
@@ -127,7 +127,7 @@ msgpack==1.1.1
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  # via
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  # maggma
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  # mmtf-python
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- narwhals==2.0.1
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+ narwhals==2.1.1
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  # via plotly
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  networkx==3.5
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  # via
@@ -151,6 +151,7 @@ numpy==1.26.4
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  # pymatgen
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  # pymatgen-analysis-defects
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  # pymatgen-analysis-diffusion
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+ # pymatgen-io-validation
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  # rdkit
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  # robocrys
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  # scikit-image
@@ -164,7 +165,7 @@ numpy==1.26.4
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  # statsmodels
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  # tidynamics
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  # tifffile
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- orjson==3.11.1
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+ orjson==3.11.2
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  # via
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  # maggma
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  # pymatgen
@@ -198,7 +199,7 @@ pillow==11.3.0
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  # matplotlib
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  # rdkit
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  # scikit-image
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- plotly==6.2.0
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+ plotly==6.3.0
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  # via
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  # pymatgen
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  # solvation-analysis
@@ -219,12 +220,14 @@ pydantic==2.11.7
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  # emmet-core
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  # maggma
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  # pydantic-settings
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+ # pymatgen-io-validation
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  pydantic-core==2.33.2
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  # via pydantic
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  pydantic-settings==2.10.1
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  # via
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  # emmet-core
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  # maggma
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+ # pymatgen-io-validation
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  pydash==8.0.5
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  # via maggma
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  pygments==2.19.2
@@ -237,13 +240,16 @@ pymatgen==2025.6.14
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  # pymatgen-analysis-alloys
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  # pymatgen-analysis-defects
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  # pymatgen-analysis-diffusion
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+ # pymatgen-io-validation
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  # robocrys
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- pymatgen-analysis-alloys==0.0.7
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+ pymatgen-analysis-alloys==0.0.8
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  # via emmet-core
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  pymatgen-analysis-defects==2025.1.18
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  # via emmet-core
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  pymatgen-analysis-diffusion==2024.7.15
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  # via emmet-core
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+ pymatgen-io-validation==0.1.0
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+ # via emmet-builders (setup.py)
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  pymongo==4.10.1
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  # via
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  # maggma
@@ -282,9 +288,10 @@ requests==2.32.4
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  # via
283
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  # matminer
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  # pymatgen
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+ # pymatgen-io-validation
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  robocrys==0.2.11
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  # via emmet-core
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- rpds-py==0.26.0
294
+ rpds-py==0.27.0
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  # via
289
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  # jsonschema
290
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  # referencing
@@ -317,7 +324,7 @@ seaborn==0.13.2
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  # via pymatgen-analysis-diffusion
318
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  seekpath==2.1.0
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  # via emmet-core
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- sentinels==1.0.0
327
+ sentinels==1.1.1
321
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  # via mongomock
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  shapely==2.1.1
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  # via pymatgen-analysis-alloys
@@ -8,7 +8,7 @@ aioitertools==0.12.0
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  # via maggma
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  annotated-types==0.7.0
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  # via pydantic
11
- ase==3.25.0
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+ ase==3.26.0
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  # via
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  # matcalc
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  # pymatgen-analysis-diffusion
@@ -21,9 +21,9 @@ bcrypt==4.3.0
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  # via paramiko
22
22
  bibtexparser==1.4.3
23
23
  # via pymatgen
24
- boto3==1.40.1
24
+ boto3==1.40.10
25
25
  # via maggma
26
- botocore==1.40.1
26
+ botocore==1.40.10
27
27
  # via
28
28
  # boto3
29
29
  # s3transfer
@@ -37,7 +37,7 @@ cffi==1.17.1
37
37
  # pynacl
38
38
  cfgv==3.4.0
39
39
  # via pre-commit
40
- charset-normalizer==3.4.2
40
+ charset-normalizer==3.4.3
41
41
  # via requests
42
42
  click==8.2.1
43
43
  # via mkdocs
@@ -45,9 +45,9 @@ colorama==0.4.6
45
45
  # via griffe
46
46
  contourpy==1.3.3
47
47
  # via matplotlib
48
- coverage[toml]==7.10.2
48
+ coverage[toml]==7.10.3
49
49
  # via pytest-cov
50
- cryptography==44.0.1
50
+ cryptography==45.0.6
51
51
  # via paramiko
52
52
  csscompressor==0.9.5
53
53
  # via mkdocs-minify-plugin
@@ -59,15 +59,15 @@ dnspython==2.7.0
59
59
  # via
60
60
  # maggma
61
61
  # pymongo
62
- emmet-core[all,ml]==0.84.8
62
+ emmet-core[all,ml]==0.84.9
63
63
  # via emmet-builders (setup.py)
64
- filelock==3.18.0
64
+ filelock==3.19.1
65
65
  # via
66
66
  # mdanalysis
67
67
  # virtualenv
68
68
  flake8==7.3.0
69
69
  # via emmet-builders (setup.py)
70
- fonttools==4.59.0
70
+ fonttools==4.59.1
71
71
  # via matplotlib
72
72
  fsspec==2025.7.0
73
73
  # via matcalc
@@ -75,7 +75,7 @@ ghp-import==2.1.0
75
75
  # via mkdocs
76
76
  griddataformats==1.0.2
77
77
  # via mdanalysis
78
- griffe==1.9.0
78
+ griffe==1.12.1
79
79
  # via mkdocstrings-python
80
80
  h5py==3.14.0
81
81
  # via
@@ -83,7 +83,7 @@ h5py==3.14.0
83
83
  # phonopy
84
84
  htmlmin2==0.1.13
85
85
  # via mkdocs-minify-plugin
86
- identify==2.6.12
86
+ identify==2.6.13
87
87
  # via pre-commit
88
88
  idna==3.10
89
89
  # via requests
@@ -120,7 +120,7 @@ jsonschema==4.25.0
120
120
  # via maggma
121
121
  jsonschema-specifications==2025.4.1
122
122
  # via jsonschema
123
- kiwisolver==1.4.8
123
+ kiwisolver==1.4.9
124
124
  # via matplotlib
125
125
  latexcodec==3.0.1
126
126
  # via pybtex
@@ -128,7 +128,7 @@ lazy-loader==0.4
128
128
  # via scikit-image
129
129
  livereload==2.7.1
130
130
  # via emmet-builders (setup.py)
131
- maggma==0.71.5
131
+ maggma==0.72.0
132
132
  # via emmet-builders (setup.py)
133
133
  markdown==3.8.2
134
134
  # via
@@ -203,7 +203,7 @@ mkdocstrings[python]==0.30.0
203
203
  # via
204
204
  # emmet-builders (setup.py)
205
205
  # mkdocstrings-python
206
- mkdocstrings-python==1.16.12
206
+ mkdocstrings-python==1.17.0
207
207
  # via mkdocstrings
208
208
  mmtf-python==1.1.3
209
209
  # via mdanalysis
@@ -234,7 +234,7 @@ mypy-extensions==1.1.0
234
234
  # via
235
235
  # emmet-builders (setup.py)
236
236
  # mypy
237
- narwhals==2.0.1
237
+ narwhals==2.1.1
238
238
  # via plotly
239
239
  natsort==8.4.0
240
240
  # via mkdocs-awesome-pages-plugin
@@ -266,6 +266,7 @@ numpy==1.26.4
266
266
  # pymatgen
267
267
  # pymatgen-analysis-defects
268
268
  # pymatgen-analysis-diffusion
269
+ # pymatgen-io-validation
269
270
  # rdkit
270
271
  # robocrys
271
272
  # scikit-image
@@ -280,7 +281,7 @@ numpy==1.26.4
280
281
  # symfc
281
282
  # tidynamics
282
283
  # tifffile
283
- orjson==3.11.1
284
+ orjson==3.11.2
284
285
  # via
285
286
  # maggma
286
287
  # pymatgen
@@ -313,9 +314,9 @@ pathspec==0.12.1
313
314
  # mypy
314
315
  patsy==1.0.1
315
316
  # via statsmodels
316
- phono3py==3.19.0
317
+ phono3py==3.19.2
317
318
  # via matcalc
318
- phonopy==2.43.0
319
+ phonopy==2.43.1
319
320
  # via
320
321
  # matcalc
321
322
  # phono3py
@@ -329,7 +330,7 @@ platformdirs==4.3.8
329
330
  # via
330
331
  # mkdocs-get-deps
331
332
  # virtualenv
332
- plotly==6.2.0
333
+ plotly==6.3.0
333
334
  # via
334
335
  # pymatgen
335
336
  # solvation-analysis
@@ -337,7 +338,7 @@ pluggy==1.6.0
337
338
  # via
338
339
  # pytest
339
340
  # pytest-cov
340
- pre-commit==4.2.0
341
+ pre-commit==4.3.0
341
342
  # via emmet-builders (setup.py)
342
343
  pubchempy==1.0.4
343
344
  # via robocrys
@@ -358,12 +359,14 @@ pydantic==2.11.7
358
359
  # emmet-core
359
360
  # maggma
360
361
  # pydantic-settings
362
+ # pymatgen-io-validation
361
363
  pydantic-core==2.33.2
362
364
  # via pydantic
363
365
  pydantic-settings==2.10.1
364
366
  # via
365
367
  # emmet-core
366
368
  # maggma
369
+ # pymatgen-io-validation
367
370
  pydash==8.0.5
368
371
  # via maggma
369
372
  pydocstyle==6.3.0
@@ -383,13 +386,16 @@ pymatgen==2025.6.14
383
386
  # pymatgen-analysis-alloys
384
387
  # pymatgen-analysis-defects
385
388
  # pymatgen-analysis-diffusion
389
+ # pymatgen-io-validation
386
390
  # robocrys
387
- pymatgen-analysis-alloys==0.0.7
391
+ pymatgen-analysis-alloys==0.0.8
388
392
  # via emmet-core
389
393
  pymatgen-analysis-defects==2025.1.18
390
394
  # via emmet-core
391
395
  pymatgen-analysis-diffusion==2024.7.15
392
396
  # via emmet-core
397
+ pymatgen-io-validation==0.1.0
398
+ # via emmet-builders (setup.py)
393
399
  pymdown-extensions==10.16.1
394
400
  # via
395
401
  # mkdocs-material
@@ -449,9 +455,10 @@ requests==2.32.4
449
455
  # via
450
456
  # matminer
451
457
  # pymatgen
458
+ # pymatgen-io-validation
452
459
  robocrys==0.2.11
453
460
  # via emmet-core
454
- rpds-py==0.26.0
461
+ rpds-py==0.27.0
455
462
  # via
456
463
  # jsonschema
457
464
  # referencing
@@ -488,7 +495,7 @@ seaborn==0.13.2
488
495
  # via pymatgen-analysis-diffusion
489
496
  seekpath==2.1.0
490
497
  # via emmet-core
491
- sentinels==1.0.0
498
+ sentinels==1.1.1
492
499
  # via mongomock
493
500
  shapely==2.1.1
494
501
  # via pymatgen-analysis-alloys
@@ -528,7 +535,7 @@ tidynamics==1.1.2
528
535
  # via transport-analysis
529
536
  tifffile==2025.6.11
530
537
  # via scikit-image
531
- tornado==6.5.1
538
+ tornado==6.5.2
532
539
  # via livereload
533
540
  tqdm==4.67.1
534
541
  # via
@@ -542,9 +549,9 @@ transport-analysis==0.1.2
542
549
  # emmet-core
543
550
  typeguard==4.4.4
544
551
  # via inflect
545
- types-requests==2.32.4.20250611
552
+ types-requests==2.32.4.20250809
546
553
  # via emmet-builders (setup.py)
547
- types-setuptools==80.9.0.20250801
554
+ types-setuptools==80.9.0.20250809
548
555
  # via emmet-builders (setup.py)
549
556
  typing-extensions==4.14.1
550
557
  # via
@@ -570,7 +577,7 @@ urllib3==2.5.0
570
577
  # botocore
571
578
  # requests
572
579
  # types-requests
573
- virtualenv==20.33.0
580
+ virtualenv==20.34.0
574
581
  # via pre-commit
575
582
  watchdog==6.0.0
576
583
  # via mkdocs
@@ -8,7 +8,7 @@ aioitertools==0.12.0
8
8
  # via maggma
9
9
  annotated-types==0.7.0
10
10
  # via pydantic
11
- ase==3.25.0
11
+ ase==3.26.0
12
12
  # via pymatgen-analysis-diffusion
13
13
  attrs==25.3.0
14
14
  # via
@@ -19,9 +19,9 @@ bcrypt==4.3.0
19
19
  # via paramiko
20
20
  bibtexparser==1.4.3
21
21
  # via pymatgen
22
- boto3==1.40.1
22
+ boto3==1.40.10
23
23
  # via maggma
24
- botocore==1.40.1
24
+ botocore==1.40.10
25
25
  # via
26
26
  # boto3
27
27
  # s3transfer
@@ -31,11 +31,11 @@ cffi==1.17.1
31
31
  # via
32
32
  # cryptography
33
33
  # pynacl
34
- charset-normalizer==3.4.2
34
+ charset-normalizer==3.4.3
35
35
  # via requests
36
36
  contourpy==1.3.3
37
37
  # via matplotlib
38
- cryptography==44.0.1
38
+ cryptography==45.0.6
39
39
  # via paramiko
40
40
  cycler==0.12.1
41
41
  # via matplotlib
@@ -43,11 +43,11 @@ dnspython==2.7.0
43
43
  # via
44
44
  # maggma
45
45
  # pymongo
46
- emmet-core[all]==0.84.8
46
+ emmet-core[all]==0.84.9
47
47
  # via emmet-builders (setup.py)
48
- filelock==3.18.0
48
+ filelock==3.19.1
49
49
  # via mdanalysis
50
- fonttools==4.59.0
50
+ fonttools==4.59.1
51
51
  # via matplotlib
52
52
  griddataformats==1.0.2
53
53
  # via mdanalysis
@@ -77,13 +77,13 @@ jsonschema==4.25.0
77
77
  # via maggma
78
78
  jsonschema-specifications==2025.4.1
79
79
  # via jsonschema
80
- kiwisolver==1.4.8
80
+ kiwisolver==1.4.9
81
81
  # via matplotlib
82
82
  latexcodec==3.0.1
83
83
  # via pybtex
84
84
  lazy-loader==0.4
85
85
  # via scikit-image
86
- maggma==0.71.5
86
+ maggma==0.72.0
87
87
  # via emmet-builders (setup.py)
88
88
  matminer==0.9.3
89
89
  # via
@@ -127,7 +127,7 @@ msgpack==1.1.1
127
127
  # via
128
128
  # maggma
129
129
  # mmtf-python
130
- narwhals==2.0.1
130
+ narwhals==2.1.1
131
131
  # via plotly
132
132
  networkx==3.5
133
133
  # via
@@ -151,6 +151,7 @@ numpy==1.26.4
151
151
  # pymatgen
152
152
  # pymatgen-analysis-defects
153
153
  # pymatgen-analysis-diffusion
154
+ # pymatgen-io-validation
154
155
  # rdkit
155
156
  # robocrys
156
157
  # scikit-image
@@ -164,7 +165,7 @@ numpy==1.26.4
164
165
  # statsmodels
165
166
  # tidynamics
166
167
  # tifffile
167
- orjson==3.11.1
168
+ orjson==3.11.2
168
169
  # via
169
170
  # maggma
170
171
  # pymatgen
@@ -198,7 +199,7 @@ pillow==11.3.0
198
199
  # matplotlib
199
200
  # rdkit
200
201
  # scikit-image
201
- plotly==6.2.0
202
+ plotly==6.3.0
202
203
  # via
203
204
  # pymatgen
204
205
  # solvation-analysis
@@ -219,12 +220,14 @@ pydantic==2.11.7
219
220
  # emmet-core
220
221
  # maggma
221
222
  # pydantic-settings
223
+ # pymatgen-io-validation
222
224
  pydantic-core==2.33.2
223
225
  # via pydantic
224
226
  pydantic-settings==2.10.1
225
227
  # via
226
228
  # emmet-core
227
229
  # maggma
230
+ # pymatgen-io-validation
228
231
  pydash==8.0.5
229
232
  # via maggma
230
233
  pygments==2.19.2
@@ -237,13 +240,16 @@ pymatgen==2025.6.14
237
240
  # pymatgen-analysis-alloys
238
241
  # pymatgen-analysis-defects
239
242
  # pymatgen-analysis-diffusion
243
+ # pymatgen-io-validation
240
244
  # robocrys
241
- pymatgen-analysis-alloys==0.0.7
245
+ pymatgen-analysis-alloys==0.0.8
242
246
  # via emmet-core
243
247
  pymatgen-analysis-defects==2025.1.18
244
248
  # via emmet-core
245
249
  pymatgen-analysis-diffusion==2024.7.15
246
250
  # via emmet-core
251
+ pymatgen-io-validation==0.1.0
252
+ # via emmet-builders (setup.py)
247
253
  pymongo==4.10.1
248
254
  # via
249
255
  # maggma
@@ -282,9 +288,10 @@ requests==2.32.4
282
288
  # via
283
289
  # matminer
284
290
  # pymatgen
291
+ # pymatgen-io-validation
285
292
  robocrys==0.2.11
286
293
  # via emmet-core
287
- rpds-py==0.26.0
294
+ rpds-py==0.27.0
288
295
  # via
289
296
  # jsonschema
290
297
  # referencing
@@ -317,7 +324,7 @@ seaborn==0.13.2
317
324
  # via pymatgen-analysis-diffusion
318
325
  seekpath==2.1.0
319
326
  # via emmet-core
320
- sentinels==1.0.0
327
+ sentinels==1.1.1
321
328
  # via mongomock
322
329
  shapely==2.1.1
323
330
  # via pymatgen-analysis-alloys
@@ -8,7 +8,7 @@ aioitertools==0.12.0
8
8
  # via maggma
9
9
  annotated-types==0.7.0
10
10
  # via pydantic
11
- ase==3.25.0
11
+ ase==3.26.0
12
12
  # via
13
13
  # matcalc
14
14
  # pymatgen-analysis-diffusion
@@ -21,9 +21,9 @@ bcrypt==4.3.0
21
21
  # via paramiko
22
22
  bibtexparser==1.4.3
23
23
  # via pymatgen
24
- boto3==1.40.1
24
+ boto3==1.40.10
25
25
  # via maggma
26
- botocore==1.40.1
26
+ botocore==1.40.10
27
27
  # via
28
28
  # boto3
29
29
  # s3transfer
@@ -37,7 +37,7 @@ cffi==1.17.1
37
37
  # pynacl
38
38
  cfgv==3.4.0
39
39
  # via pre-commit
40
- charset-normalizer==3.4.2
40
+ charset-normalizer==3.4.3
41
41
  # via requests
42
42
  click==8.2.1
43
43
  # via mkdocs
@@ -45,9 +45,9 @@ colorama==0.4.6
45
45
  # via griffe
46
46
  contourpy==1.3.3
47
47
  # via matplotlib
48
- coverage[toml]==7.10.2
48
+ coverage[toml]==7.10.3
49
49
  # via pytest-cov
50
- cryptography==44.0.1
50
+ cryptography==45.0.6
51
51
  # via paramiko
52
52
  csscompressor==0.9.5
53
53
  # via mkdocs-minify-plugin
@@ -59,15 +59,15 @@ dnspython==2.7.0
59
59
  # via
60
60
  # maggma
61
61
  # pymongo
62
- emmet-core[all,ml]==0.84.8
62
+ emmet-core[all,ml]==0.84.9
63
63
  # via emmet-builders (setup.py)
64
- filelock==3.18.0
64
+ filelock==3.19.1
65
65
  # via
66
66
  # mdanalysis
67
67
  # virtualenv
68
68
  flake8==7.3.0
69
69
  # via emmet-builders (setup.py)
70
- fonttools==4.59.0
70
+ fonttools==4.59.1
71
71
  # via matplotlib
72
72
  fsspec==2025.7.0
73
73
  # via matcalc
@@ -75,7 +75,7 @@ ghp-import==2.1.0
75
75
  # via mkdocs
76
76
  griddataformats==1.0.2
77
77
  # via mdanalysis
78
- griffe==1.9.0
78
+ griffe==1.12.1
79
79
  # via mkdocstrings-python
80
80
  h5py==3.14.0
81
81
  # via
@@ -83,7 +83,7 @@ h5py==3.14.0
83
83
  # phonopy
84
84
  htmlmin2==0.1.13
85
85
  # via mkdocs-minify-plugin
86
- identify==2.6.12
86
+ identify==2.6.13
87
87
  # via pre-commit
88
88
  idna==3.10
89
89
  # via requests
@@ -120,7 +120,7 @@ jsonschema==4.25.0
120
120
  # via maggma
121
121
  jsonschema-specifications==2025.4.1
122
122
  # via jsonschema
123
- kiwisolver==1.4.8
123
+ kiwisolver==1.4.9
124
124
  # via matplotlib
125
125
  latexcodec==3.0.1
126
126
  # via pybtex
@@ -128,7 +128,7 @@ lazy-loader==0.4
128
128
  # via scikit-image
129
129
  livereload==2.7.1
130
130
  # via emmet-builders (setup.py)
131
- maggma==0.71.5
131
+ maggma==0.72.0
132
132
  # via emmet-builders (setup.py)
133
133
  markdown==3.8.2
134
134
  # via
@@ -203,7 +203,7 @@ mkdocstrings[python]==0.30.0
203
203
  # via
204
204
  # emmet-builders (setup.py)
205
205
  # mkdocstrings-python
206
- mkdocstrings-python==1.16.12
206
+ mkdocstrings-python==1.17.0
207
207
  # via mkdocstrings
208
208
  mmtf-python==1.1.3
209
209
  # via mdanalysis
@@ -234,7 +234,7 @@ mypy-extensions==1.1.0
234
234
  # via
235
235
  # emmet-builders (setup.py)
236
236
  # mypy
237
- narwhals==2.0.1
237
+ narwhals==2.1.1
238
238
  # via plotly
239
239
  natsort==8.4.0
240
240
  # via mkdocs-awesome-pages-plugin
@@ -266,6 +266,7 @@ numpy==1.26.4
266
266
  # pymatgen
267
267
  # pymatgen-analysis-defects
268
268
  # pymatgen-analysis-diffusion
269
+ # pymatgen-io-validation
269
270
  # rdkit
270
271
  # robocrys
271
272
  # scikit-image
@@ -280,7 +281,7 @@ numpy==1.26.4
280
281
  # symfc
281
282
  # tidynamics
282
283
  # tifffile
283
- orjson==3.11.1
284
+ orjson==3.11.2
284
285
  # via
285
286
  # maggma
286
287
  # pymatgen
@@ -313,9 +314,9 @@ pathspec==0.12.1
313
314
  # mypy
314
315
  patsy==1.0.1
315
316
  # via statsmodels
316
- phono3py==3.19.0
317
+ phono3py==3.19.2
317
318
  # via matcalc
318
- phonopy==2.43.0
319
+ phonopy==2.43.1
319
320
  # via
320
321
  # matcalc
321
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  # phono3py
@@ -329,7 +330,7 @@ platformdirs==4.3.8
329
330
  # via
330
331
  # mkdocs-get-deps
331
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  # virtualenv
332
- plotly==6.2.0
333
+ plotly==6.3.0
333
334
  # via
334
335
  # pymatgen
335
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  # solvation-analysis
@@ -337,7 +338,7 @@ pluggy==1.6.0
337
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  # via
338
339
  # pytest
339
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  # pytest-cov
340
- pre-commit==4.2.0
341
+ pre-commit==4.3.0
341
342
  # via emmet-builders (setup.py)
342
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  pubchempy==1.0.4
343
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  # via robocrys
@@ -358,12 +359,14 @@ pydantic==2.11.7
358
359
  # emmet-core
359
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  # maggma
360
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  # pydantic-settings
362
+ # pymatgen-io-validation
361
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  pydantic-core==2.33.2
362
364
  # via pydantic
363
365
  pydantic-settings==2.10.1
364
366
  # via
365
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  # emmet-core
366
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  # maggma
369
+ # pymatgen-io-validation
367
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  pydash==8.0.5
368
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  # via maggma
369
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  pydocstyle==6.3.0
@@ -383,13 +386,16 @@ pymatgen==2025.6.14
383
386
  # pymatgen-analysis-alloys
384
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  # pymatgen-analysis-defects
385
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  # pymatgen-analysis-diffusion
389
+ # pymatgen-io-validation
386
390
  # robocrys
387
- pymatgen-analysis-alloys==0.0.7
391
+ pymatgen-analysis-alloys==0.0.8
388
392
  # via emmet-core
389
393
  pymatgen-analysis-defects==2025.1.18
390
394
  # via emmet-core
391
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  pymatgen-analysis-diffusion==2024.7.15
392
396
  # via emmet-core
397
+ pymatgen-io-validation==0.1.0
398
+ # via emmet-builders (setup.py)
393
399
  pymdown-extensions==10.16.1
394
400
  # via
395
401
  # mkdocs-material
@@ -449,9 +455,10 @@ requests==2.32.4
449
455
  # via
450
456
  # matminer
451
457
  # pymatgen
458
+ # pymatgen-io-validation
452
459
  robocrys==0.2.11
453
460
  # via emmet-core
454
- rpds-py==0.26.0
461
+ rpds-py==0.27.0
455
462
  # via
456
463
  # jsonschema
457
464
  # referencing
@@ -488,7 +495,7 @@ seaborn==0.13.2
488
495
  # via pymatgen-analysis-diffusion
489
496
  seekpath==2.1.0
490
497
  # via emmet-core
491
- sentinels==1.0.0
498
+ sentinels==1.1.1
492
499
  # via mongomock
493
500
  shapely==2.1.1
494
501
  # via pymatgen-analysis-alloys
@@ -528,7 +535,7 @@ tidynamics==1.1.2
528
535
  # via transport-analysis
529
536
  tifffile==2025.6.11
530
537
  # via scikit-image
531
- tornado==6.5.1
538
+ tornado==6.5.2
532
539
  # via livereload
533
540
  tqdm==4.67.1
534
541
  # via
@@ -542,9 +549,9 @@ transport-analysis==0.1.2
542
549
  # emmet-core
543
550
  typeguard==4.4.4
544
551
  # via inflect
545
- types-requests==2.32.4.20250611
552
+ types-requests==2.32.4.20250809
546
553
  # via emmet-builders (setup.py)
547
- types-setuptools==80.9.0.20250801
554
+ types-setuptools==80.9.0.20250809
548
555
  # via emmet-builders (setup.py)
549
556
  typing-extensions==4.14.1
550
557
  # via
@@ -570,7 +577,7 @@ urllib3==2.5.0
570
577
  # botocore
571
578
  # requests
572
579
  # types-requests
573
- virtualenv==20.33.0
580
+ virtualenv==20.34.0
574
581
  # via pre-commit
575
582
  watchdog==6.0.0
576
583
  # via mkdocs
@@ -18,6 +18,7 @@ setup(
18
18
  "matminer>=0.9.1",
19
19
  "solvation-analysis>=0.4.0",
20
20
  "MDAnalysis>=2.7.0",
21
+ "pymatgen-io-validation>=0.1.0",
21
22
  ],
22
23
  extras_require={
23
24
  "test": [