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It would be nice to have a function/module for writing results to a word file, for example for supporting information files.
I propose to add a new module, TCutility.report, that will be responsible for generating these files. I think the following syntax would be nice:
fromTCutilityimportreport, resultswithreport.SI('path/to/si.docx', 'w+') assi:
si.add_section('Description of following systems')
res=results.read('path/to/calc')
si.write_xyz(res, 'name of mol')
res2=results.read('path/to/second/calc')
si.write_xyz(res2, 'name of second mol')
It might also be nice to load a calculation if the path is given instead of a Result object:
fromTCutilityimportreport, resultswithreport.SI('path/to/si.docx', 'w+') assi:
si.add_section('Description of following systems')
si.write_xyz('path/to/calc', 'name of mol')
si.write_xyz('path/to/second/calc', 'TS: F— + CH3F')
This should yield something like:
File: path/to/si.docx
Description of following systems
name of mol E = —639.8 kcal mol—1 G = —632.6 kcal mol—1 H = —612.0 kcal mol—1
C 0.00000000 0.00000000 0.37180722
F -0.00000000 -0.00000000 1.82698320
H -0.51522847 -0.89240188 0.02344328
H -0.51522847 0.89240188 0.02344328
H 1.03045693 0.00000000 0.02344328
F -0.00000000 -0.00000000 -2.26912024
TS: F— + CH3F E = —631.7 kcal mol—1 G = —623.2 kcal mol—1 H = —605.0 kcal mol—1 νimag = 403i cm—1
C 0.00000000 0.00000000 0.00000000
F -0.00000000 -0.00000000 1.86154599
H 0.53782492 0.93154009 0.00000000
H 0.53782492 -0.93154009 0.00000000
H -1.07564984 -0.00000000 0.00000000
F -0.00000000 -0.00000000 -1.86154599
The text was updated successfully, but these errors were encountered:
It would be nice to have a function/module for writing results to a word file, for example for supporting information files.
I propose to add a new module,
TCutility.report
, that will be responsible for generating these files. I think the following syntax would be nice:It might also be nice to load a calculation if the path is given instead of a
Result
object:This should yield something like:
File:
path/to/si.docx
The text was updated successfully, but these errors were encountered: