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I am trying to compile dftb+ 20.2.1 with intel compilers (mpiifort and icc) and mkl libraries. Every thing from camke configure to build goes smoothly until the very end when the Fortan tries to link …
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**Describe the bug**
Calling the `dftbp_get_energy` C-API function causes DFTB+ to print `Forces on external charges` in detailed.out, which is an endless list of zeros (endless in the sense that I s…
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Please.
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It prints this error
```
error: could not create '//usr/local/lib/python3.8/site-packages/__init__.py': Permission denied
```
and then succeeds anyway.
The ```install``` target should respect t…
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Currently, libmbd only installs `mbd.mod` (or `MBD.mod`). Unfortunately, certain compilers (e.g. the NAG compiler) create non-self containing module files, which dynamically load other module files wh…
aradi updated
2 years ago
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I wonder, whether it is possible with the current state of ADIOS2 to pass data via the `Inline` engine between Fortran and C/C++.
**Why is this feature important?**
It would enable passing of com…
aradi updated
2 years ago
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For integration with non-CMake build systems, *e.g.* meson, it would be useful to also export a pkgconfig file. Direct usage of the pkgconfig information would also be possible:
```bash
mpifort ma…
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Hi,
I would like to build DFTB+ with Intel MPI, MKL and PLUMED. I have read the documentation at https://github.com/dftbplus/dftbplus/blob/20.2.1/INSTALL.rst but this doesn't explain how to do this…
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I encountered this problem while building DFTB+ with libmbd and the Intel oneAPI classic compilers (`ifort`, `icc`).
Tested version of libmbd: d860233ff4f815210cb8ba7fa6dec5742987c2ef
Intel Fort…
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**Is your feature request related to a problem? Please describe.**
I think the current code does not allow for custom element parametrizations, without code recompilation.
**Describe the solution …