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Hello,
Please can the latest version of DFTB+ 19.1 be installed on Grace, Thomas and Myriad.
A link to the source code can be found here: https://www.dftbplus.org/download/dftb-stable/
Thank…
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**Is your feature request related to a problem? Please describe.**
xtb's metadynamics implementation is unique, and it would be great to be able to use it with other methods than dftb
**Describe t…
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Link to source code: https://www.dftbplus.org/download/dftb-stable/
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* Pickling `Conformer` objects generated by `HotBit` calculator leads to `TypeError: cannot serialize '_io.TextIOWrapper' ` error. Googling this error resulted in several posts stating that this is [u…
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The conda build of `libmbd` is failing using the conda-forge toolchain comp7 by crashing the host machine. Related to #13, hopefully it is more reproducible this time.
To reproduce pull the `linux-…
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**Describe the bug**
You may already be aware of this since I know the PBC integration is a work in progress, but if not:
GFN1-xTB does not currently work with the ASE interface when PBCs are presen…
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IN version 19.1 onwards NGEF transport functionality has been added, and for the same following tutorial has been suggested:
https://www.dftbplus.org/fileadmin/DFTB-Plus/public/tutorials/cecamhp/ht…
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Dear developers, thank you for this fast tool! I have a question about lattice optimization constraints: is it possible to keep two unit cell parameters equal to each other during geometry optimizati…
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It looks like the velocities ('velo' in ase's arrays dictionary ) stored in a transposed way.
```python
from ase import Atoms, units
from ase.io import write
from ase.lattice.cubic import Diam…
fekad updated
5 years ago
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When I build the toolchain from scratch and select OpenMPI:
```
./install_cp2k_toolchain.sh --install-all --mpi-mode=openmpi
```
and build the current dev version of CP2K, I get a number of tests …