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**Describe the bug**
While trying to apply the MinGW64 toolchain from [MSYS2](https://msys2.org) to a few projects I noticed DFTB+ does not work correctly in the MSYS2 bash shell.
**To Reproduce…
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### Comment:
AmberTools 24 supports QM/MM calculation with the external packages dftbplus, xtb, deepmd-kit. All of them are available on the conda-forge. I am wondering if ambertools on conda-forge c…
njzjz updated
5 months ago
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**Describe the bug**
Post-build tests with ctest -j fail due to lack of sktools.oldskfile and OldSKFile - unless "make install" is made first.
Neither is even googleable, sktools.oldskfile and …
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This bug was already mentioned in #1382. Since this PR will be / is closed, I would like to create a new issue to keep the problem visible:
I have noticed that the following import is not reached e…
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**Describe the bug**
When executing dftb+ inside a docker container using `docker run` command we are getting `Segmentation fault`
**To Reproduce**
1. Execute the dftb+ in mpirun using docker…
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Note, however, the latest version of the dftbplus Spack package only supports up to dftbplus v19.1, which is quite old now. Moreover, the newer versions of dftbplus have changed their build options an…
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### Steps to reproduce the issue
```console
$ spack spec -I dftbplus@19.1%gcc@11.3.0+dftd3+mpi ^openmpi@4.1.4~cuda fabrics=ucx schedulers=slurm ^slurm@20-11-4-1+pmix
==> Concretized dftbplus@19.…
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I'm trying to debug a segfault for a new library in DFTB+ using Intel oneAPI. To get a meaningful traceback I would like to emit line markers with `fypp` but `ifort` likes non of the available options…
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For the latest code (43102a3c357d5005fcb3c923a53c8289e7d3bc62) I get the following error when doing a clean build
```
cc@engine ~/build/rsp2-orig (git)-[master] % cargo build --release
Updating…
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As described in installation documentation, LAPACK/BLAS is one of the requirements ( https://github.com/dftbplus/dftbplus/blob/main/INSTALL.rst#:~:text=LAPACK/BLAS%20libraries%20(or%20compatible%20equ…