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Maybe an argument mismatch
```
Error: external/mbd/origin/src/mbd_geom.F90, line 249: Inconsistent data type CHARACTER (previously INTEGER) for argument 1 in reference to MPI_BCAST
Error: externa…
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**Describe the bug**
Just toying around with the latest PGI compilers (now rebranded as NVIDIA HPC SDK), seems like it can almost compile DFTB+.
**To Reproduce**
Tested with a272195d7d802d881aa6…
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Dear Developers,
I get the following error while trying to build DFTB with GPU via Magma library.
Magma version is 2.5.3 and cuda/10.1.
dftbplus/_build/prog/dftb+/lib_magmahelper/magma_device_i…
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**Describe the bug**
DFTB+ fails to build with Intel oneAPI classic compilers (`ifort`/`icc`) when MBD is enabled
**To Reproduce**
1. see CI setup at https://github.com/awvwgk/dftbplus/blob…
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Helical boundary condition changes lead to a requirement to transform geometries in the middle of a moderately deep loop that is otherwise identical to the other boundary conditions.
Is there a rea…
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Before the subroutine create_directory() was taken from libnegf/ext_system
In there I wrapped a C library call that was handling some non-posix case (windows). This was the primary reason why poisso…
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Hi Sebastian,
This looks like a really cool project. I have been following the PBC discussions on the main xTB repo https://github.com/grimme-lab/xtb/issues/491, https://github.com/grimme-lab/xtb/…
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**Describe the bug**
Missing non-essential blocks in input triggers segfault
**To Reproduce**
Minimal input to trigger segfault with gcc 7.4
```
Geometry = xyzFormat {
1
H 0 0 .8
}
…
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- [x] I read [the conda-forge documentation](https://conda-forge.org/docs/user/introduction.html#how-can-i-install-packages-from-conda-forge) and could not find the solution for my problem there.
…