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Fix importJavaKineticsLibrary.py script
- Remove hardcoded loading of path, use rmgpy settings database.directory instead - Add fix for making library name directory
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Lines changed: 8 additions & 3 deletions

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scripts/importJavaKineticsLibrary.py

Lines changed: 8 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -19,6 +19,7 @@
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import argparse
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import os
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from rmgpy.data.kinetics import KineticsLibrary
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from rmgpy import settings
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if __name__ == '__main__':
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@@ -35,7 +36,11 @@
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library = KineticsLibrary()
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library.loadOld(inputPath)
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try:
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os.makedirs(os.path.join(settings['database.directory'], 'kinetics', 'libraries', libraryName))
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except:
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pass
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# Save in Py format
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library.save(os.path.join('input/kinetics/libraries/', libraryName, 'reactions.py'))
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library.saveDictionary(os.path.join('input/kinetics/libraries/', libraryName, 'dictionary.txt'))
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library.save(os.path.join(settings['database.directory'], 'kinetics', 'libraries', libraryName, 'reactions.py'))
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library.saveDictionary(os.path.join(settings['database.directory'], 'kinetics', 'libraries', libraryName,'dictionary.txt'))

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