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Molden files produced by Psi4 1.9.1 using `write_molden` method of (e.g. CASSCF) wavefunction with `use_natural = True` keyword parameter contain orbital occupations in place of orbital energies, see …
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I'm not sure how we would implement this right now, but it would be nice to watch the sun orbit around the milky way.
1) we could use the renderablepointcloud with interpolation to move a dot
2) …
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Hi @masoudmoghani
I have read your recent paper and got to know that u have used Action Chunking for Imitaiton learning with Orbit Surgical . It would be great if you provide some steps to do that w…
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Dear DeepH Development Team,
I have completed DeepH training using the data obtained from OpenMX. In the process of matrix diagonalization, I have learned that in the `DeepH-E3/inference_tools/spar…
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Just like on Macbooks
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The following script throws the error: `Attempting to use an MPI routine (internal_Allreduce) before initializing or after finalizing MPICH`. It works fine on installation without MPI. Here is the scr…
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**Describe the bug**
preproc_batch_tops.csh script works fine on older ubuntu release but the same script with same input files throw
```
*** buffer overflow detected ***: terminated
Aborted (cor…
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**Is your feature request related to a problem? Please describe.**
A clear and concise description of what the problem is. Ex. I'm always frustrated when i have to add multiple icons at the same circ…
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I would like to perform fully charge self-consistent DFT+DMFT calculations with spin-orbit coupling (SOC) using TRIQS. Does the current version of DFTTools in TRIQS support this feature? If not, I am …
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While doing some tests, I noticed there were some parts being sent to the lost and found node that come from some mods featured in the list of supported ones. Those are the ones I could find:
### F…