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**Is your feature request related to a problem? Please describe.**
The WW3+SCHSIM coupling requires following fields to be exported from WW3.
- Sw_wavsuu: eastward_wave_radiation_stress
- Sw_wav…
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Current NEB workflow can be improved for the following aspects:
1. Reduce the complexity of the workflow and make it more consistent with other existing workflows;
2. add `toDB` firetask;
3. Uni…
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### Discussed in https://github.com/QuSpin/QuSpin/discussions/608
Originally posted by **adithi16** January 11, 2023
Hi,
I am working on a 1D spin system with periodic boundary conditions.
…
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Hello friends,
**I have been able to follow some of the tutorials given in this page.
And i must say it has been very helpful. I now tried to create an input file for ch4 adsorption inside zeolite…
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HI,
I enjoyed reading through your paper. I am working on trajectory prediction of objects in a confined space.
Do you think GRIP can be applied in 3D space instead of 2D space ?
Do you already…
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When some 1D data is given on a grid, and nothing more is known about it, then cubic splines are one of the best methods to interpolate it. It's relatively high order (compared to linear interpolation…
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**Description**
Please describe what you are trying to do, what you have done so far, and how Interchange can enable your work.
I modified the protein-ligand-water sytems tutorial in hopes of prep…
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Thank you everyone for the super nice package (especially @jagoosw)! I know everything is still in development with lots of changes happening.
I've been playing around with LOBSTER (well, really ju…
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We (researchers from Jülich Systems Analysis) would like to use energy-related task definitions to describe research data (e.g. in knowledge graphs such as the ORKG or the OEKG), and to allow task/pro…
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## Describe the bug
I am running a molecular dynamics (MD) simulation using mace_off for a PET and PETase docking result. After starting the simulation, the temperature becomes NaN, and the energy do…