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There is not a list of known good compiler combinations included with the source (for example requirement of gfortran >= 7.4).
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Dear Developers,
I am trying to compile DFTB from the master branch using cmake. (without using GPU and Plumed)
I follow the steps in the INSTALL.rst and run the following command to configure the …
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Convert and update the DFTB+ test framework README to an rst file.
_Originally posted by @bhourahine in https://github.com/dftbplus/dftbplus/pull/489/review_comment/create_
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The first link in the footer claims to redirect to http://www.dftbplus.org/, but redirects to https://github.com/ instead. Offending line:
https://github.com/dftbplus/dftbplus.github.io/blob/f8028dbb…
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This took me a long time to figure out and confused me very much, lots of pages mention "xcontrol(7)" but when searching the online web docs nothing shows up. So it would be nice to link to the man pa…
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It seems that the https://travis-ci.org webhook is only working erratically now and then, sometimes it is not even triggered by the commit and sometimes it is triggered and fails to report back, which…
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Dear Developers,
I hved tried "annealSW" at "DFTB+ Recipes" on DFTB+18.2 and 19.1.
DFTB+ 18.2 showed goot reslts (graphene structure), but DFTB19.1 showed C atoms dispersion.
(compilling conditi…
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Both need to be able to read XYZ format to match DFTB+
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Dear developers.
I am using DFTB+ development version (commit: 9551096).
My task is tu run a MD simulation of a box (PBC) containing several molecules of bromobenzene. At the moment I am testing w…
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Apparently the DFTB+ GenFormat parser doesn't care about newline tokens at all, therefore this is a valid GenFormat input:
```
16 S H N 1 1 2.19855889440000 1.76390058240000 0.8801454…