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bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations
GNU General Public License v3.0
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Read cpmd #36

Closed bharurn closed 3 years ago

bharurn commented 3 years ago

Fixes #23 and fixes #25. Please try with some input files (CONSTRAINTS in the ATOMS section not supported)

bharurn commented 3 years ago

Regarding point 1, do you mean blanks before the section name? If so, the regex already takes care of that. Anyways, I added an extra check for that. Regarding point 2, it was a unit conversion error. I fixed that.

fschackert commented 3 years ago

Regarding point 1) Oh, then it is not the section but the keywords within a section which are not recognized with leading blanks. This is the error message I get:

` MiMiCPy 

 For more information type mimicpy [subcommand] --help

=====> Running cpmd2coords <=====

Reading topology

Cannot find path to Gromacs installation Could not find ../restraints/PROA_rest.itp. Skipping. Could not find ../restraints/PROB_rest.itp. Skipping. Could not find ../restraints/PROC_rest.itp. Skipping. Could not find ../restraints/PROD_rest.itp. Skipping. Could not find ../restraints/POPC_rest.itp. Skipping.

Writing coordinates |No OVERLAPS in MIMIC section found `

Regarding point 2) Looks good!

bharurn commented 3 years ago

Please check if the new commit fixes point 1.

fschackert commented 3 years ago

Point 1 fixed.

fschackert commented 3 years ago

Looks all good!