Commits · 4663347b4e223a1a565c1b99d13623c3e71e946a · Yusuf Hamied Department of Chemistry / Hunter Group / SSIPtools / SSIMPLEapps / phasecalculator · GitLab

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Feb 17, 2020
- doc updates. · 4663347b
  Mark Driver authored 5 years ago
  
  4663347b
Feb 16, 2020
- add initial sphinx doc setup. · 40b39d25
  Mark Driver authored 5 years ago
  
  40b39d25
Feb 14, 2020
- update to add CLI. · 2fef21dc
  Mark Driver authored 5 years ago
  
  2fef21dc
Feb 05, 2020
- start work on CLI functions. · 8dcae4d5
  Mark Driver authored 5 years ago
  
  8dcae4d5
- add script to convert csv file to Phases object. · 68668862
  Mark Driver authored 5 years ago
  
  68668862
- add logger. · 30cc9a38
  Mark Driver authored 5 years ago
  
  30cc9a38
- update to add phasecalculator runner- top level runner of system. · 16abd0cb
  Mark Driver authored 5 years ago
  
  16abd0cb
- update clean up. · 7c86d7ff
  Mark Driver authored 5 years ago
  
  7c86d7ff
- update dictionary keyword to be consistent. Add extra example files. · ccd27dc4
  Mark Driver authored 5 years ago
  
  ccd27dc4
- update clean up. · 7e0c3b3a
  Mark Driver authored 5 years ago
  
  7e0c3b3a
- update label. · 8139055d
  Mark Driver authored 5 years ago
  
  8139055d
- implement tests and fix methods to give expected behaviour. · 1d187fb4
  Mark Driver authored 5 years ago
  
  1d187fb4
- implement tests and fix methods to give expected behaviour. · 59bc765b
  Mark Driver authored 5 years ago
  
  59bc765b
Feb 04, 2020
- add similarityanalysisrunner and unimplemented tests. · ee378228
  Mark Driver authored 5 years ago
  
  ee378228
- add similarityanalysis and unimplemented tests. · 6d4fad13
  Mark Driver authored 5 years ago
  
  6d4fad13
- update file clean up. · 228c9eab
  Mark Driver authored 5 years ago
  
  228c9eab
- add function for reading polynomial files. · 4026533a
  Mark Driver authored 5 years ago
  
  4026533a
- documentation update. · c1769a1c
  Mark Driver authored 5 years ago
  
  c1769a1c
- add methods to create phase and solvent XML from system object. · f3f5c936
  Mark Driver authored 5 years ago
  
  f3f5c936
- update to output signature of composition lists. · 2970d8dd
  Mark Driver authored 5 years ago
  
  2970d8dd
Feb 03, 2020
- doc update for new method signature. · 0f6e62c8
  Mark Driver authored 5 years ago
  
  0f6e62c8
- update to add new metohd to return information in format required for phase XML generation. · 245a12d0
  Mark Driver authored 5 years ago
  
  245a12d0
- update method signatures for phase XML creation so only required temperature:... · c2e2718e
  Mark Driver authored 5 years ago
  
  update method signatures for phase XML creation so only required temperature: solvent composition pairs are created. Remove unused function.
  c2e2718e
- update class methods and addition of new ones to make calculations easier. · 3da0ade3
  Mark Driver authored 5 years ago
  
  3da0ade3
- add method to phases. · d1ad14cd
  Mark Driver authored 5 years ago
  
  d1ad14cd
- remove duplicate method. · 39685354
  Mark Driver authored 5 years ago
  
  39685354
- ad methods to write SystemCollection to file. Update to namespace and schema compliance. · 77d5556d
  Mark Driver authored 5 years ago
  
  Update to write lower case boolean expressions to conform to xsd:boolean type. Update to schema namespace to: http://www-hunter.ch.cam.ac.uk/PhaseCalculatorSchema
  77d5556d
- update XML namespace. · 733556f1
  Mark Driver authored 5 years ago
  
  733556f1
Feb 02, 2020
- add classes tests. · 8979468a
  Mark Driver authored 5 years ago
  
  8979468a
- update test clean up and class documentation. · a3a1e9e2
  Mark Driver authored 5 years ago
  
  a3a1e9e2
- update to add System and SystemCollection classes. · 29cb85e9
  Mark Driver authored 5 years ago
  
  29cb85e9
- add phases class. · 58e64933
  Mark Driver authored 5 years ago
  
  58e64933
- update clean up. · 82dc7590
  Mark Driver authored 5 years ago
  
  82dc7590
- overload temperature hash method. · 697fa094
  Mark Driver authored 5 years ago
  
  697fa094
- add new phase class methods. · 28c6a03e
  Mark Driver authored 5 years ago
  
  28c6a03e
Jan 31, 2020
- clean up update. · e4710aa1
  Mark Driver authored 5 years ago
  
  e4710aa1
- add phase class. · d2251b9b
  Mark Driver authored 5 years ago
  
  d2251b9b
- documentation updates. · ae8aabe7
  Mark Driver authored 5 years ago
  
  ae8aabe7
- add molecule class. · 2b9e1990
  Mark Driver authored 5 years ago
  
  2b9e1990
- add class for output information. · 47ef63c4
  Mark Driver authored 5 years ago
  
  47ef63c4