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**Describe the bug**
Geometry optimization for C(34)H(36) system with Ti atom introduced in it goes nuts using GFN2-xTB (6.3.3). Please see the attached xtb2.trj.xyz file. The same is also true for…
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This is a tracker for issues related to *raster* occlusion culling (the kind of Embree-based occlusion culling used in 4.0).
This tracker does **not** list issues related to portals and rooms occlu…
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I am fighting with C++ code. All I need - is a library to parse and serialize between IFC and Open Cascade. After some iterations I've realized, that the code for serialization is missed:
` # IfcGeom…
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I've recently worked with CP2K, and its optimizer is far from being stellar. AFAIU, they use fractional coordinates (XYZ projected onto lattice vectors) which is clearly suboptimal for crystals compos…
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Motivated by https://stackoverflow.com/questions/68470276/how-to-use-an-lqr-controller-with-collision-geometry and the discussions that led up to https://github.com/RobotLocomotion/drake/pull/15437, I…
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I have been struggle with training DreamFusion with Frequency Encoding and Importance sampling.
Here is the config file that I use
```
name: "dreamfusion-sd"
tag: "${rmspace:${system.prompt_pr…
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Most of time I spend optimizing geometry of hydrogen-bonded complexes, like DNA basepairs. B3LYP+D3 / cc-pVDZ is very good mathod for that as long as counterpointwise corrections of basis-set superpos…
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### Problem
In consultation with @janosh, we felt that it would be useful to store the number of electronic steps taken per ionic step in the VASP taskdoc (e.g. `[10,8,3,1,1]` for 5 geometry optimi…
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For a lot of geospatial usecases, polygons of size > 100 are de rigueur. GeometryOps' performance on these polygons is horrible, more than 10x slower than LibGEOS.
This could probably be improved…
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Dear All,
I am trying to run PyDP4 on nmrbox, but i am getting following error. Could you please advise, I dont have to submit slurm script , I can run on cpus by default as such.
I am using tin…