Zhenyu Zhu ajz34

I wander if this issue is related to https://github.com/executablebooks/jupyter-book/issues/212 I'm really new to this fancy theme (T.T)

Chris :smile: Looking forward!

Got that! (actually I'm not considering wraping title :sweat_smile:) (is that some technical concerns you may encounter? :open_mouth:)

Hey Eric, I found this issue when I were dealing other attachment problems :-) Maybe change png file inclusion code to the following? ```markdown  ``` i.e. `attachment:`...

Hi~ It seems that I'm not notified by Github. So I saw this issue by your email. Sorry for that :disappointed_relieved: A possible optimized geometry could be below: ``` O...

```python # Import from pyscf import gto, dft, lib from pyxdh.DerivOnce import GradXDH import numpy as np from berny import Berny, geomlib from pyscf.geomopt.berny_solver import to_berny_geom, _geom_to_atom np.set_printoptions(7, suppress=True, linewidth=120)...

No specific reason Just because the efficiency of program is somehow poor, (99, 590) grids could be time consumable (even for water) 0.0

Actually I havn't tried that yet. Maybe in principle this could be possible.

This problem could be resolved by using this statement in **bash** then run python script: ```bash $ export MAXMEM=6 ``` Value larger than 6 (GB) should be also okay. This...

I think I also encountered this problem on AOCL-BLAS 4.2. Perhaps issues has been disabled by amd/blis, so posting my workaround here. Minimal reproduction code could be ```c++ /* problem.cpp...