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Hi,
VASP 6.1.1 supports interface with Wannier90 v2.1 (v2.x written in manual). I have successfully compiled VASP 6.1.1 with Wannier90 2.1. However, when I try running the Bismuth VASP example of Z2p…
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I would like to build a bridge from cclib to the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/index.html). That would consist of a small module (`cclib.cclib.bridge.cclib2ase`) …
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Hi! I was running the [demo notebook](https://github.com/Open-Catalyst-Project/ocp/blob/master/docs/source/tutorials/train_s2ef_example.ipynb) for training the basic SchNet model after downloading the…
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**Describe the feature you'd like**
For GHF, using complex values is sometimes a necessity. It would be useful to include this feature in the python bindings.
**Describe what the current code offe…
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After extensive discussions with several folks, I will be making some changes to the timemachine. The main goal is to enable use of explicit solvent simulation and being able to differentiate their ob…
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@jchodera , @maxentile : We add restraints to confine all hydrogens, including the dummy atom during the simulation.
After reviewing the code I realize that the dummy atom restraints on the physical …
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not sure whether it is a bug or not.
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mysql> explain select 1 from sid_asjc_re where asjc between 1100 and 1199;
+---------------+-------…
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Hi,
I've sorted through many issues involving use of Windows, then use of Windows Subsystem for Linux, etc., and it's been a pretty long process, but I think I've come to something I can't debug ve…
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Hey guys,
In my current work, we assume a domain driven by left/right boundary, but the (horizontal) boundary velocity is required to change with this process to ensure a constant background strai…
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Sometimes, it's useful to have programmatic access to physical constants used internally in OpenMM, such as when one needs to implement [a `CustomNonbondedForce` version of the Coulomb potential for a…