Commit 83902820 authored by Andrei Sobolev's avatar Andrei Sobolev
Browse files

Fix parsing non-converged MD_light output (#107)

parent 4fca4d58

client/src/__tests__/FHIaims/mainOutputFile/mainOutputFile.test.js

+2 −1
Original line number Diff line number Diff line
@@ -25,7 +25,8 @@ const FILE_NAMES = [ 
  'aims.out_MDlight_relax_period',

  'aims.out_MDlight_relax_stress_period',

  'aims.out_MDlight_spin_molec',

  'aims.out_MDlight_spin_relax_molec'

  'aims.out_MDlight_spin_relax_molec',

  'aims.out_issue107_notconverged_MDlight_molec.log'

]



 // FILE_NAMES.forEach( fileName => {

client/src/output-analyzer-mod/parser/parsers.js

+2 −2
Original line number Diff line number Diff line
@@ -105,7 +105,7 @@ export class ReadingControlParser extends ChunkParser { 
  static chunkName = 'reading_control_in'

  static titleLine = String.raw`Reading file control\.in`

  static parsedKey = 'input'

  static nextChunks = ['consistency_checks']

  static nextChunks = ['consistency_checks', 'reading_geometry_in']

  static values = {

    electronic_temperature: converters.toFloat(String.raw`broadening, width = *([-+.E\d]+) eV\.`),

  }
@@ -133,7 +133,7 @@ export class ConsistencyChecksParser extends ChunkParser { 
  static chunkName = 'consistency_checks'

  static titleLine = String.raw`Consistency checks.*are next`

  static parsedKey = 'input'

  static nextChunks = ['reading_geometry_in']

  static nextChunks = ['reading_geometry_in', 'fixed_parts']

  static values = {

    electronic_temperature: converters.toFloat(String.raw`broadening, width = *([-+.E\d]+) eV\.`),

  }