Code

Parsing of magres files#193

Code

Merged

JosePizarro3 merged 35 commits intodevelopnomad-coe/electronic-parsers:developfrom 171-parsing-of-magres-filesnomad-coe/electronic-parsers:171-parsing-of-magres-filesCopy head branch name to clipboardFeb 7, 2024

+2,788-919

Commits

Commits on Feb 7, 2024

• Use run schema plugin

  

  ladinesa

  authored and

  JosePizarro3

  committed
  4b3abfd

• Move basic parser out of nomad

  

  ladinesa

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  JosePizarro3

  committed
  4f83660

• Fix import error

  

  ladinesa

  authored and

  JosePizarro3

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  bb46746

• Fix import error

  

  ladinesa

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  JosePizarro3

  committed
  9253315

• Linting fix

  

  ladinesa

  authored and

  JosePizarro3

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  df8ed70

• Fix import path

  

  ladinesa

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  JosePizarro3

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  3d1a86f

• Remove other ref to old run schema

  

  ladinesa

  authored and

  JosePizarro3

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  4f9e113

• Remove forgotten return

  

  ladinesa

  authored and

  JosePizarro3

  committed
  15227ec

• Add metainfo import

  

  ladinesa

  authored and

  JosePizarro3

  committed
  66cee6c

• Added initial version of magres parser

  JosePizarro3

  committed
  89cb080

• Added NMR magres flag to CASTEP in section run

  JosePizarro3

  committed
  8d14c8b

• Added method to magres

  Show description for 78bb81b
  JosePizarro3

  committed
  78bb81b

• Fixing bugs in magres

  JosePizarro3

  committed
  a572ed1

• Added more parsing to magres

  Show description for b3a401b
  JosePizarro3

  committed
  b3a401b

• Fix naming test solid_dmft

  Show description for 7422efd
  JosePizarro3

  committed
  7422efd

• Deleting x_castep_nmr_flag

  JosePizarro3

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  c39a4b6

• Applying auto ruff to magres parser

  JosePizarro3

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  510ddb4

• Added Ruff formatting to utils.py

  JosePizarro3

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  8c6efbd

• Added parsing workflow for magres

  JosePizarro3

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  5f98c18

• Fixed input

  JosePizarro3

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  8a226fb

• Fixed parse_tb_workflow in utils

  JosePizarro3

  committed
  b5b030c

• Defined NMRMagRes workflow in magres parser

  Show description for b423f04
  JosePizarro3

  committed
  b423f04

• Clean up NMRMagRes file format parsing

  JosePizarro3

  committed
  41a6119

• Added magres_workflow to utils due to circular import problem in utils.py

  JosePizarro3

  committed
  6585af0

• New naming quantities for SpinSpinCoupling

  JosePizarro3

  committed
  49fcfe0

• Deleted m_create

  Show description for 0c3b950
  JosePizarro3

  committed
  0c3b950

• Added parsing of indirect spin spin coupling

  JosePizarro3

  committed
  0cc9ccd

• Better conditions for automatic connection with CASTEP

  Show description for 6602502
  JosePizarro3

  committed
  6602502

• Fix parser

  JosePizarro3

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  d729d7a

• Fix paths

  JosePizarro3

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  daebee7

• Forget utils in edmft

  JosePizarro3

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  e5553f9

• Fixed mypy

  JosePizarro3

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  27dedac

• Deleted indirect from SpinSpinCoupling quantities

  JosePizarro3

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  c756bb5

• Reverting import utils changes

  JosePizarro3

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  aca114d

• Add new imports

  JosePizarro3

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  bb5eb98