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Hi Ragnar and thanks for the great work!
Is there any chance that ASH could get a QM based force field parametrization module?
It seems quite ideal to put it in a interface project like this where…
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Hi @SevenLJY
What are the step to run inference on a test object? The provided data has lots of components (images, train/val/test, camera poses, etc), but it is not clear what is necessary if we jus…
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Hello! I am trying to find the transition state using CASPT2 level of theory. After the CASPT2 energy calculation at first step the next error appears:
"BAGEL: ../../../src/util/math/matop.h:80: T& b…
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### Description of Issue
There's a performance optimization in HdStMaterial::Sync(), where the texture prim path is used as the hash code when HdStMaterial is already initialized (_isInitialized is…
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### Description
I started a work to increase the performance in `WebGPURenderer` and it will work for both `Backends`, it's about a better management of `Bindings` and `Cache`.
### Solution
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The CP2K output in the example set states of geometry optimization yields errors and warnings indicating an attempt to extract a non-existing frame. I suspect a bug in the frame counting.
Example s…
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**Is your feature request related to a problem? Please describe.**
I'd like to get the gradients for every step during a geometry optimization
**Describe the solution you'd like**
`xtb input.xyz …
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**Describe the bug**
If optimizations are run within redundant coordinates and the molecular structure undergoes major changes, it is sometimes observed, that after good convergence over many cycles …
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[XTB.txt](https://github.com/grimme-lab/xtb/files/15232041/XTB.txt)
[1KF1_optimization_Marc.txt](https://github.com/grimme-lab/xtb/files/15232043/1KF1_optimization_Marc.txt)
[1KF1_Na+.txt](https://g…
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Using 1.1.0 from nightly build on Mac OS X.
When loading molpro output file of a geometry optimization, the visualisation of vibrations works great, but the geometry which is loaded belongs to the in…
cryos updated
8 years ago