Marco Di Gennaro

libcublas (conda-forge) not recognized

2

Hello, I am trying the `ani_quicktest.py` example and I receive an error: ``` $ python examples/ani_quicktest.py Traceback (most recent call last): File "/home/mdi0316/WORK_TME022/external_packages/ASE_ANI/examples/ani_quicktest.py", line 6, in from ase_interface import ANIENS...

There is an incompatibility when using pydantic 2.0 ``` $ python run_abipy.py Traceback (most recent call last): File "/home/mdi0316/WORK_RDAA1800022/STO/run_abipy.py", line 3, in from abipy.abilab import abiopen File "/home/mdi0316/.local/lib/python3.10/site-packages/abipy/abilab.py", line 32,...

``` pip install --upgrade emmet-core``` leads to the following error in python 3.9 or higher. ``` ERROR: Exception: Traceback (most recent call last): File "/Users/marcodigennaro/miniconda3/envs/py3.9/lib/python3.9/site-packages/pip/_internal/cli/base_command.py", line 169, in exc_logging_wrapper status...

Multiple errors in file reading

6

Hello, I tried to run ligpargen on the phenol file found in the exemple dir. ``` ligpargen -i phenol_after_BOSS.pdb Traceback (most recent call last): File "/Users/marcodigennaro/miniconda3/envs/ligpargen/bin/ligpargen", line 33, in sys.exit(load_entry_point('LigPargen',...

Cannot generate ions

2

Hello, - [x] I believe this to be a bug with LigParGen - [x] This is a feature request ## Expected Behavior I would like to generate the files for...