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Standardised testing of builds #15

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ohlincha opened this issue Jun 19, 2017 · 0 comments

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Compilation of ECCE on different plat... Documentation

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ohlincha commented Jun 19, 2017 •

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A list of simple tests that we can carry out to make sure that ECCE works more or less as intended even after changes have been made.

Need suggestions.

E.g.

Start
Open Organizer
Create nwchem job (draw water, default XC with 6-31G, frequency calc)
** visualise frequencies
Import ecce.out file from an agreed upon computation
Import gaussian 09 file from an agreed upon computation

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ohlincha added this to Issues in Compilation of ECCE on different platforms

ohlincha added this to Issues in Documentation

ohlincha added the help wanted label

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