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Both need to be able to read XYZ format to match DFTB+
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Hi there,
This is not a bug but it may be worth adding a sentence or two in the installation documentation. Maybe in the "Requirements" section of the INSTALL.rst file.
I set my locale to "C" (exp…
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I am currently trying to implement an interface to your API and I have run into a bit of trouble in doing so. Currently I am initializing and calling in a way similar to what is done in `test/api/mm/t…
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Right now the Coulomb matrix setup seems to only support 1/r terms. Screened Coulomb interactions (like erf(r)/r or Klopman–Ohno) could also be handled by the current implementation, without the need …
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Dear DFTB+ developers,
I have a question about WITH_OMP option in compilation process.
In my understanding, when I use cmake I can decide WITH_OMP option in config.cmake file so that the dftb+ cod…
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At present, the files produced by `make install_api` are not useful for a code that wants to link to the C api of DFTB+ in an automated build system. There are several issues:
* The C header file …
ExpHP updated
4 years ago
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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…
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The latest version (commit 81c0647 which added Plumed) does not compile even when the Plumed integration is disabled in the config file. In main.F90, the Plumed-related code is not closed in preproces…
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## Description
It appears that `dftbp_final` does not clean up everything. If you try to use the API again after a call to `dftbp_final`, the program will abort during the second call to `dftb_pro…
ExpHP updated
4 years ago
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I am compiling as shared lib and it seems that the MPI includes are missing. Am I doing something wrong? Fixed locally by adding `target_include_directories(mpifx PRIVATE ${MPI_Fortran_MODULE_DIR})`
…