gavinwinter
gavinwinter
The reason I had to compile rather than using the pre-compiled version from [here](https://dftbplus.org/download/dftb-stable/) was because of [issue #940 ](https://github.com/dftbplus/dftbplus/issues/940), which has been fixed (but not in the latest stable...
So I realized I just wasn't specifying the WITH_TBLITE flag to be TRUE in my `config.cmake`. However, even after specifying that tblite has issues when building. The only reason I...
Yes. When I first tried that I was using gcc 7.4, but upon upgrading to gcc 11.2, I got this error when compiling: ``` [ 24%] Building Fortran object external/dftd4/origin/CMakeFiles/dftd4-lib.dir/src/dftd4/reference.f90.o...
Yes. I ensured that I deleted the `_build` directory and `CMakeCache.txt` after the upgrade. I think it is just not able to find `libpthread` (or at least that's one of...
For reference, I'm using [the version 21.2 from the stable release page](https://dftbplus.org/download/dftb-stable/), and it is the "source"
Ok. Got it. I am now getting this error with the `WITH_OMP` flag set to `FALSE` in my `config.cmake`. ``` (cmake) gawinter@login-2:~/projects/dftb/dftbplus-21.2$ FC=gfortran CC=gcc cmake -DCMAKE_INSTALL_PREFIX=$HOME/projects/dftb/dftb+ -B _build . --...
I tried to check that conda has the things in the fourth column. ``` | x86_64 / | GNU Fortran/C 11.2 | OpenMPI 4.1 | OpenBlas 0.3.18, | | |...
Got it. I was able to successfully compile dftb+ with tblite (without MPI). I had to have my path to libraries `$HOME/.conda/envs/my_env/lib` specified explicitly with `CMAKE_PREFIX_PATH`. However, this alone did...
Are there any updates on this issue regarding xTB calculations in the native xtb interface for periodic systems? The SCC calculation with GFN1-xTB does not work. (I receive the same...
> Hi, Have you tried to use xTB-GFN 1 in CP2K package for periodic systems? It works for my systems. > […](#) > ________________________________ 发件人: gavinwinter ***@***.***> 发送时间: 2022年5月10日 16:35...