chburger

ALPB solvation energy printout

2

I wanted to calculate the solvation energy of water in water using the implicit solvation model with xtb coord --alpb water using xtb version 6.4.1. The calculated solvation energy differs...

Bug in Turbomole Hessian parsing code

2

Dear Johannes, first of all thanks alot for making your program publically available. I reckon there is an error in your parsing code of Turbomole hessians. The problem I believe...

XTB@GPU

11

Building xtb with GPU support fails right at the start with meson Is there a hint? On a related issue. Would it be also possible to provide a statically linked...

Thanks alot for providing the code, unfortunately I have a problem with the compilation. ; LRU.o:/home/burger/BLASX/blas/LRU.c:4: first defined here /usr/lib64/gcc/x86_64-suse-linux/12/../../../../x86_64-suse-linux/bin/ld: blasx_zgemm.o:/home/burger/BLASX/blas/blasx_zgemm.c:3: multiple definition of `cuda_sta'; blasx_sgemm.o:/home/burger/BLASX/blas/blasx_sgemm.c:3: first defined here

I encounter the following problem: icpc is ver 18 icpc -I-mkl -I./include/ -I./ -I./newmat10/ -I/home/peterc/b66/include -I. -I./modules/generate_blocks/ -I./modules/onepdm -I./modules/twopdm/ -I./modules/npdm -I./modules/two_index_ops -I./modules/three_index_ops -I./modules/four_index_ops -std=c++0x -I./modules/ResponseTheory -I./modules/nevpt2 -I./molcas -I./modules/mps_nevpt -DNDEBUG -Ofast...

Can I use more than 1 GPU?

3

Thx for the great code! Can I use more than 1 GPU?

ACI disabled in the PSI-4 plugin?

1

When I try to run the test ACI example below the psi4 stops with the following message. Is this no longer supported via the API? I am using the latest...

forte error

1

I see an error when I import forte. firefly:~/src/forte/forte> python3 Python 3.9.9 | packaged by conda-forge | (main, Dec 20 2021, 02:40:17) [GCC 9.4.0] on linux Type "help", "copyright", "credits"...

ECPs

1

How about ECPs? AutoCAS does not seem to recognize them. Does it matter? Or should I erase the corresponding orbitals in the elements.py file?

environment variables not read

1

When I am setting MOLCAS_NPROCS=16 only one core is used nevertheless when I run python3 -m scine_autocas --xyz_file mol.xyz This is the output WorkDir: /scratch/ben/molcas_scratch MOLCAS_NPROCS: 1 OMP_NUM_THREADS: 1 QCMaquis_CPU:...