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iRASPA / RASPA2

Classical molecular simulation code
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Typo in conversion factor #3

Closed danieleongari closed 4 years ago

danieleongari commented 4 years ago

The line of the output 

Conversion factor molecules/unit cell -> gr/gr:       x.xxxxxxxxx [-]

should read instead:

Conversion factor molecules/unit cell -> mg/g:       x.xxxxxxxxx [-]

Indeed, in the final section where Average loading are reported, this factor is used but with the correct units:

Average loading absolute [milligram/gram framework]         xx.xxxxxxx +/-

To avoid problems in back compatibility (probably many users already noticed this problem and corrected their parser) I suggest to replace the label to mg/g instead of dividing the value by 1000, so that the users are forced to update their parser instead of suddently have a different value.

dubbelda commented 4 years ago

Typo is corrected, thanks for reporting it.

yakutovicha commented 4 years ago

Fixed in c1ad4de72c26a50fb08ef3f2ce03703e6fb3a54d