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Fix problems manually #7

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danieleongari wants to merge 4 commits into peverati:master from danieleongari:fix_manual_natoms

danieleongari commented Jun 28, 2021 •

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This fix operates on top of #6.
Some of these overlap with the corrections in #5.

The problems I'm fixing here come from very basic parsing of the databese:

Missing geometry xyz file for a certain fragment's label
Mismatching number of atoms in the header of the XYZ
rename some databases where the suffix _ALL is not consistent: MB08-165_ALL should be MB08-165 because there are no other databases, and MetalsEE_Por21 should be MetalsEE_Por21_ALL because it is a combination of the systems in the PorBE10 and PorSS1

danieleongari added 4 commits

June 25, 2021 19:30


          Use atomic symbols only for XYZ files

83dea26


          fix some wrong natoms, partly as suggested by kylebystrom

ae5f5a1


          fix for missing geometries

ee1dfd4


          use suffix _ALL only if the database is a collection of the others in…

f9f587e

… the same folder

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