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Hello !
I can compile the library with gcc version 8.3.0.
Using the same commands as with gcc 8.3.0 to to compile qmd-progress gives this error with gcc 9.3.0 and gcc 10.2.0
```
[ 69%] Bu…
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**Describe the bug**
The calculation with solvent use COSMO model was failed with error of
```
*** Geometry step: 0, Lattice step: 0
dftb+: malloc.c:3851: _int_malloc: Assertion `chunk_main_a…
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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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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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0p8nm_H1_step2 was uncompressed and the path of the hvib files was specified in NAMD/08nm/H1/1eV/run_step4.py
Original output file :
[_out_Markov_.txt](https://github.com/AkimovLab/Project_NBRA-BL…
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If DFTB+ is called via an (ctypes) interface, passed parameters such as an external potential are currently not documented in the output (which may make sense).
However, following approaches would …
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**Describe the bug**
Within the autotest collection there are various inconsistencies displayed with TunnelingAndDos blocks for transport/ cases. Some are simple input issues: Extra !Analysis{} block…
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In standard out, instead of
Self consistent charges: Yes
what about something like "Model: DFTB2" as this is more informative and is also accurate for things like real time electron dynamics …
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Hi, I did a torsion scan with my own molecule with paramol but the following error occured:
```
Traceback (most recent call last):
File "/root/repo/prepare/paramol.py", line 85, in
systems…
kexul updated
3 years ago
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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
}
…