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It would be good if we could get more graphical output from each stage of the processing, so that the user can see what has happened in the processing.
For example
- plots of the station time seri…
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I'm trying to use autocas as-is, out of the box. This is my xyz file
[oxo_mult6.xyz.zip](https://github.com/qcscine/autocas/files/11871534/oxo_mult6.xyz.zip)
and I tried two different basis sets:
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There are several methods published that claim to find more stable cluster by evaluating different parameter combinations (aka consensus clustering). One example is [SC3S](https://github.com/hemberg-l…
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If I write x[i]*x[i], then by the documented rules of Indexed expressions it seems there is supposed to be an implied sum, since the index i is present twice. However this gets automatically simplifie…
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I am not sure if this is a known issue, but I noticed that CVs which rely on the barycenter has a small issue in OpenMM.
To my knowledge, OpenMM wraps particle coordinates internally when using PBC…
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The `JarFileEntries` is used as the index for a Jar file and is constructed when the file is loaded. We could probably compute it during repackage and save as an entry. This might make loading the …
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### Summary:
During raytracing the hit-shaders need access to all materials in the scene at once, which clashes with the current setup for the Forward+ - Pipeline, where a shader needs only access to…
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hello! thanks for your great job! I have some question about the forward direction in inverse kinematics。
The forward direction is calculated by four joints (r_hip, l_hip, sdr_r, sdr_l) and their i…
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**Issue by [drock](https://github.com/drock)**
_Monday Jul 27, 2020 at 21:04 GMT_
_Originally opened as https://github.com/opendistro-for-elasticsearch/index-management/issues/260_
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Problem:
C…