Code

Elasticity doc and builder#326

Code

Merged

munrojm merged 67 commits intomaterialsproject:mainmaterialsproject/emmet:mainfrom mjwen:elasticmjwen/emmet:elasticCopy head branch name to clipboardJun 7, 2022

+1,322-87

Commits

Commits on Sep 24, 2021

• Init elastic doc

  mjwen

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  ac9aaff

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• Add typing and description all fields

  mjwen

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  7459d03

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Commits on Dec 2, 2021

• Add builder for elasticity

  mjwen

  committed
  e153604

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• Fix task_id from str to int; a working Builder!!!

  mjwen

  committed
  b68b107

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• Commented out unnecessary functions

  mjwen

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Commits on Dec 3, 2021

• Use elastic doc in building

  mjwen

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  0843c14

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• Reorganize elastic doc to make derived property a separate field

  mjwen

  committed
  a8d9b3b

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Commits on Dec 29, 2021

• Add structure to elastic doc

  mjwen

  committed
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Commits on Dec 30, 2021

• Group by lattice and filter incar params

  mjwen

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  2d49377

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• Add more fields to elasticity doc

  mjwen

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Commits on Dec 31, 2021

• Update ElasticityDoc to standardize fields

  mjwen

  committed
  aca93c2

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• Rename docs

  mjwen

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  6c54c5d

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• Add filters to elastic builder

  mjwen

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  f98bd9a

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• Finished version of elastic builder

  mjwen

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  0d25b25

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• Use emmet jsanitize instead of that from monty

  mjwen

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  3c6d7b8

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• Fix typos

  mjwen

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Commits on Jan 3, 2022

• Add state and warnings

  mjwen

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  43f4415

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• Add origins

  mjwen

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Commits on Jan 4, 2022

• Add connect() in process_item to make mrun work

  mjwen

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  45263d5

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• Move query from tasks of the same material to get_items()

  mjwen

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Commits on Mar 29, 2022

• Move task label below

  mjwen

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  f4e3172

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• Merge branch 'main' into elastic

  mjwen

  authored
  ccbb358

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• Update a few docstrings

  mjwen

  committed
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• Make fitting_method an argument of builder

  mjwen

  committed
  5185eb0

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• Fix mypy warnings

  mjwen

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  969aafe

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Commits on May 4, 2022

• Split derived properties into multiple subcategories

  mjwen

  committed
  177dbb4

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• Move Status to common.py to share it

  mjwen

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  f15fd93

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Commits on May 5, 2022

• Fix vector and matrix 3d to be tuples

  mjwen

  committed
  0233d9f

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• Move all fitting code from elastic builder to doc

  mjwen

  committed
  171621a

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• Update builder to use new doc

  mjwen

  committed
  96cece1

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• Fix not invertable compliance tensor

  mjwen

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  cf5428a

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• Fix error message

  mjwen

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  de8c77c

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Commits on May 9, 2022

• Add filter by calc type and filter by incar settings

  mjwen

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Commits on May 10, 2022

• Finish builder

  mjwen

  committed
  3a4af7f

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• Fix calc_types

  mjwen

  committed
  41be77c

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• Delete old unused functions

  mjwen

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  4e2ea3a

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• Gather warnings/critical together

  mjwen

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Commits on May 11, 2022

• Put fit tensor and compliance tensor in different try block

  mjwen

  committed
  9f4df76

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• Add optimized structure to elastic doc

  mjwen

  committed
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Commits on May 12, 2022

• Fix: add tol=0.002 for deform independence, and is_upper_triangular check

  mjwen

  committed
  3240b1a

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• Fix tolerance to 0.002 for deformation comparison

  mjwen

  committed
  ba16c37

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• Fix units for Young's modulus

  mjwen

  committed
  56b1966

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• Fix group by lattice docs x

  mjwen

  committed
  f029735

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• Add total number of strain stress states to fitting data

  mjwen

  committed
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• Early return if task type does not match

  mjwen

  committed
  4448cef

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Commits on May 13, 2022

• Major: change to get derived data using strain from deform, to get away checking upper and lower triangular

  mjwen

  committed
  15a6379

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• Update warning message

  mjwen

  committed
  d0c584b

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• Better error message

  mjwen

  committed
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Commits on May 17, 2022

• For failed status ones, set deprecated to True

  mjwen

  committed
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Commits on May 24, 2022

• Add more docstring

  mjwen

  committed
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• Add elasticiy core test files

  mjwen

  committed
  101a233

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• Add tests for elasticity doc

  mjwen

  committed
  3119b63

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Commits on May 26, 2022

• Fix materials builder to use input.structure for deformation task

  mjwen

  committed
  29cb21f

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• Add elastic builder test

  mjwen

  committed
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Commits on May 27, 2022

• Cleanup docstring of elastic doc

  mjwen

  committed
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• Set material id to the id of the optimization task used for fitting the data

  mjwen

  committed
  ee9c7e8

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• Fix using undeformed structure in material builder

  mjwen

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Commits on May 31, 2022

• String format

  mjwen

  committed
  9915c44

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• Merge branch 'main' of github.com:materialsproject/emmet into materialsproject-main

  mjwen

  committed
  9d8b3f3

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• Merge branch 'materialsproject-main' into elastic

  mjwen

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Commits on Jun 1, 2022

• Add material_id index to elasticity collection

  

  Jason Munro

  authored
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Commits on Jun 2, 2022

• Reverse the deformations to get undeformed structure in MaterialBuilder

  mjwen

  committed
  6b60794

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• Fix ValueEnum import error

  mjwen

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  a38a80e

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• Fix material_id

  mjwen

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  00acf5f

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• Adjust warning messages, specifically remove unnecessary checking for elastic stability

  mjwen

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Commits on Jun 6, 2022

• Fix typing for mypy

  mjwen

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Commits on Jun 7, 2022

• Fix mypy errors

  mjwen

  committed
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