Code

Dev#59

Code

Merged

srmnitc merged 52 commits intomainpyscal/atomRDF:mainfrom devpyscal/atomRDF:devCopy head branch name to clipboardDec 8, 2023

+5,019-4,856

Commits

Commits on Dec 1, 2023

• add list of element identifiers

  srmnitc

  committed
  ada38d3

• update routine for element

  srmnitc

  committed
  98aee13

• update manifest

  srmnitc

  committed
  e332af2

• bug fix in assigning element identifiers

  srmnitc

  committed
  4e7d19d

• add unit cell properties

  srmnitc

  committed
  2c880ea

• update graph, atoms work in progress

  srmnitc

  committed
  2574f6b

Commits on Dec 4, 2023

• update atom mapping

  srmnitc

  committed
  af5ef9f

• update structure store

  srmnitc

  committed
  c73fe0a

• add identifiers

  srmnitc

  committed
  6c5c13a

• add unique identifier

  srmnitc

  committed
  8e35a46

• update graph

  srmnitc

  committed
  bc5084e

• update graph for uriref prep

  srmnitc

  committed
  b02e4dc

• add skeleton for schema

  srmnitc

  committed
  788e127

• overhaul properties

  srmnitc

  committed
  f74ae59

• add better data access

  srmnitc

  committed
  90842c5

• remove data

  srmnitc

  committed
  21121f9

• further fixes to remove data

  srmnitc

  committed
  adc5306

• fix minor bugs

  srmnitc

  committed
  3eed167

• update graphs

  srmnitc

  committed
  05f6261

• Merge pull request #54 from pyscal/metaschema

  Show description for f2cc569
  srmnitc

  authored
  f2cc569

• remove names

  srmnitc

  committed
  ae4362d

• remove BNodes

  srmnitc

  committed
  bce40c2

• remove stray BNodes

  srmnitc

  committed
  40fae5e

• update visualisation

  srmnitc

  committed
  f5d8dd0

• Merge pull request #55 from pyscal/update_identifiers

  Show description for f75e530
  srmnitc

  authored
  f75e530

• save positions and species to file

  srmnitc

  committed
  07f3ec3

• fix path name

  srmnitc

  committed
  da135af

• save file

  srmnitc

  committed
  df19ce5

• separate serialise function

  srmnitc

  committed
  3542864

• separate atom serialisation

  srmnitc

  committed
  42d6c48

• fix method to extract sample

  srmnitc

  committed
  f3efffa

• add publish method

  srmnitc

  committed
  3cf07fa

• add possibility to zip

  srmnitc

  committed
  7ca830f

• add possibility to zip

  srmnitc

  committed
  1049ee1

• update unpack

  srmnitc

  committed
  43548d2

Commits on Dec 5, 2023

• debug archive method

  srmnitc

  committed
  8c2369e

• Merge pull request #56 from pyscal/update_identifiers

  Show description for dfe7f8c
  srmnitc

  authored
  dfe7f8c

• Merge pull request #57 from pyscal/restructure_atom_attributes

  Show description for 89670df
  srmnitc

  authored
  89670df

• add archive functionality

  srmnitc

  committed
  88a8600

• Merge pull request #58 from pyscal/update_identifiers

  Show description for cc9dab0
  srmnitc

  authored
  cc9dab0

• remove object store

  srmnitc

  committed
  9b8bf9f

• update units

  srmnitc

  committed
  17599d3

• add fix for viz

  srmnitc

  committed
  739b9cc

• add fix for viz

  srmnitc

  committed
  b17ed80

Commits on Dec 6, 2023

• add workflow view to visualisation

  srmnitc

  committed
  a8c14af

• add potential aso mappings

  srmnitc

  committed
  f6a9a2b

Commits on Dec 8, 2023

• update ontology to ce1228377e5371e0306f1c70fc8711a088e66227

  srmnitc

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  bf3d0db

• update ontology mappings

  srmnitc

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  d20aac2

• update docs

  srmnitc

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  514cfcc

• Bump version: 0.0.18 → 0.1.0

  srmnitc

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  f8ebc6f

• update properties to return None

  srmnitc

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  0763a07

• Bump version: 0.1.0 → 0.1.1

  srmnitc

  committed
  0bb2141