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Running Python wraps MD codes and doing some analysis on the result (this could be something as simple as pylj or as complex as LAMMPS).
Examples of analysis:
- Writing a g(r) function for water …
arm61 updated
5 years ago
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I download some folders from the link https://www.repository.cam.ac.uk/handle/1810/303161 you provide, but only the sdf format can be added in"structure", no other files can be added in "NMR", I am wo…
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In some cases, it is very critical to use the exact solution of GBM which it theoretically guarantees.
- This reduces the number of hyper parameters that need to be estimated
- This can be used …
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This engine looks great for a voxel project I have in mind except for the 8bit voxel storage channel size. Is it possible to increase the number of bits defining each voxel without resorting to invoki…
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According to the documentation, the Foqus tool has been implemented for a few cases which include simple node simulations, flowsheet with linked simulations (BFB & Cost optimization setup), recycle, e…
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Add example simulation setups in the `examples` folder with the namoptions reduced to a minimal version needed for the specific case. These cases should include:
- neutral stability case with block…
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What I understood was that this solver calculates the reaction rates using arrhenius kinetic expression and turbulence chemistry coupling is ignored.I will be working on this turbulence chemistry coup…
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# Report a GEOS-Chem bug or technical issue
## Describe the bug
My code died 3 hours into a run, but it should have run for 24 hours.
## To Reproduce
Include the steps that must be done in ord…
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Not really computational chemistry but I like this example http://nbviewer.jupyter.org/github/arm61/demos/blob/master/uncertainty_propagation.ipynb?flush_cache=true
arm61 updated
5 years ago
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Academic code has long been criticized for its quality.
So much so that a new profession had to be created, called in the UK "Research Software Engineer".
These jobs are often filled by people …