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McStasMcXtrace / iFit

a simple library to analyze data (with McCode and Phonons/DFT hooks). :warning: this project has been moved to https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop
http://ifit.mccode.org
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Models: Phonons: QEutil: fails import after calculator.run #106

Closed farhi closed 7 years ago

farhi commented 7 years ago

bug in qeutil: qeio: line 188: (changed to)

                try: Results['HOL'] = float(t[-2])
                except ValueError: pass

which fails when pw.out contains a line with only one value (expect 2) such as:

" highest occupied level (ev): 8.0497"

solution is to shown above.

MgO.FeVf1V.zip

farhi commented 7 years ago

Should also remove espresso-data package which conflicts with espresso-sssp.

farhi commented 7 years ago

MR https://github.com/jochym/qe-util/pull/8 to qe-util

farhi commented 7 years ago

Made my own packages at packages.mccode.org with the fix.