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Hi Qijing,
Thanks for sharing the code with us. My team is recently working on extracting wave functions in real space using your code vaspwfc. And we check the 2-atom GaAs in rho cell. Since the |…
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### Bug summary
Hi, I trained a model using `FP32` precision and it's predicting `NaN` for energy. Switching to `FP64`, the model works fine.
### DeePMD-kit Version
2.2.7
### Backend and its versi…
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You do not need to put in anything here :)
Just open the issue by clicing the green "Submit new issue" and within 10-15s a message instructing you do upload your files should appear!
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### Python version
python3.9
### Pymatgen version
2023.12.18
### Operating system version
ubuntu 22.04 LTS
### Current behavior
when I install atomate2 and configure pymatgen, and…
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See https://github.com/materialsproject/foundation/pull/3#issuecomment-1544290657 and surrounding discussion for motivation.
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### Problem
The new vasp allows to provide KPOINTS_OPT so that a non-self-consistent run will be done automatically after self-consisten run on KPOINTS file. This is the new feature starting from v…
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## Rationale
Gracefully terminating MOOSE calculations using a SIGNAL or flag file would be extremely useful for avoiding corrupted output files when MOOSE when a user is forced to use a hard kill to…
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In the the v3.23 release ASE has changed how the file-based calculators are interfaced. In general, that means there's less to do in `wfl` as users can provide an [ase configuration file](https://wiki…
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Dear Developers,
I tried to install `DMFTwDFT` as the interface with `VASP`. I downloaded `DMFTwDFT` from `https://github.com/DMFTwDFT-project/DMFTwDFT.git`. The `src_post-tools` does not have `…
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Is there a known pathway to use effmass with quantum espresso data? If not, is there any potential for this functionality in the future?