Hey devs,
I was using Skala on colab to test out some code on small molecules, but there seems to be a bug with respect to density fitting, which in short is here : AttributeError: 'Mole' object has no attribute 'shape'. This seems to show up on other GPUs I have used too.
The detailed setup for this is given in this google colab link : https://colab.research.google.com/drive/1BJ-owZ2zNFse7mIcpho7LlzWpKW2lnhU?usp=sharing
Gemini provided a monkey patch which worked :
import gpu4pyscf.df.df as df_module
_original_get_jk = df_module.DF.get_jk
def _patched_get_jk(self, *args, **kwargs):
# If the first argument lacks a 'shape' attribute, it is the mistakenly passed 'mol' object.
if len(args) > 0 and not hasattr(args[0], 'shape'):
args = args[1:]
return _original_get_jk(self, *args, **kwargs)
# Overwrite the buggy class method
df_module.DF.get_jk = _patched_get_jk
(again the detailed report is in the colab link).
But I am reporting here because if it is a bug with Skala, then perhaps it could be patched out from the source code.
On an unrelated note, in the Skala paper on arXive, it is mentioned that gridlevel=3 was used for all calculations (section D.4). I was wondering would gridlevel=4 be more appropriate for obtaining single-point energies for Transition sates with 60-100 atoms, or would it be negligible in difference? If this is not the right forum to ask this please let me know, and please look the bug reported.
Regards,
Neil
Hey devs,
I was using Skala on colab to test out some code on small molecules, but there seems to be a bug with respect to density fitting, which in short is here :
AttributeError: 'Mole' object has no attribute 'shape'. This seems to show up on other GPUs I have used too.The detailed setup for this is given in this google colab link : https://colab.research.google.com/drive/1BJ-owZ2zNFse7mIcpho7LlzWpKW2lnhU?usp=sharing
Gemini provided a monkey patch which worked :
(again the detailed report is in the colab link).
But I am reporting here because if it is a bug with Skala, then perhaps it could be patched out from the source code.
On an unrelated note, in the Skala paper on arXive, it is mentioned that gridlevel=3 was used for all calculations (section D.4). I was wondering would gridlevel=4 be more appropriate for obtaining single-point energies for Transition sates with 60-100 atoms, or would it be negligible in difference? If this is not the right forum to ask this please let me know, and please look the bug reported.
Regards,
Neil