alexvakimov

Thank you Sebastian for a quick reply. Yes, I noted the printout of the molden files, so you are right - that could work for general purposes. However, for our...

Oh yes, we can do it with DFTB+ but the parameterization is somewhat limited. The main reason we looked for the xtb would be to take advantage of the all-periodic-system...

A bit more analysis into this - checking that the `lat_a`, `lat_b`, `lat_c` might be in a.u. by default (as suggested by @edoapra in email), so setting them all to...

Thank you, @WeiLiweili . This is a good catch - I have removed the Gaussian_methods from the __init__.py file of the libra_py folder. But yes - this is mainly because...

Thank you Igor @foxtran for a helpful idea, but this change affects too many files in by removing and adding them (trivial change). Could you please edit your PR to...

Thank you, Tyson @twhitehead . We'll consider such a thing. If you have any recipes for building/installing Libra package on your cluster, and you think this would be useful to...

Thank you, Tyson, @twhitehead for such nice instructions. We shall try that out. I just wonder what kind of problems did you run when you were setting the LD_LIBRARY_PATH to...

The general recommendation is to stick to the instructions as much as possible (e.g. sequence of installations and the versions of the packages). If things do not work, one can...

@MohammadShakiba , please review to ensure correctness; when do - let me know, so I could merge

also, @Xuyanma05 please prepare a minimalistic test case for the new capability - with all the needed files (again, not too large - just sufficient to run small number of...