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Hello all.
I am a beginner to RASPA package. I tried running structure.cif file in python but its showing some error. So how I can convert it to P1 symmetry cif file as mentioned in the below link-
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`SymbolicUtils.jl` is pure Julia, and is extendable: https://github.com/JuliaSymbolics/SymbolicUtils.jl
It could replace the `sympy` backend.
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Currently the signature is:
```c
WASM_API_EXTERN void wasm_global_set(wasm_global_t*, const wasm_val_t*);
```
but this could fail either due to a type error or because the `wasm_global_t` is n…
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What are the values I should aim for to validate my runs?
I cannot recreate any of the 'Final Origin Energy' values of 4.3 in:
https://asc.llnl.gov/sites/asc/files/2021-01/lulesh2.0_changes1.pdf
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(This is intended to be an introductory issue, teaching new people how to use the build system)
Some options for making improvements are:
- Improve the display of information on the help page.
- Impr…
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~~- Next to module sections headers (high, med, low), put number of slots in parentheses. This makes comparing hulls more quickly without having to waste precious seconds confirming that one hull has …
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When the switch receives a batch of updates, the P4RT spec says that the switch must behave as if it executed all the updates in a particular order (which order is up to the switch). Therefore, if we …
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Following some emails sent off-list, here is the (general) description of a problem I am trying to solve.
In order to work correctly, VendorMPI needs information on the "map" (e.g. where each MPI r…
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Right now there is no obvious way to change a `DataSet` instance to a different spacegroup which possibly has a different `basisop` and/or reciprocal asu. For unmerged data, I think something along th…
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This was posed in [Overthinking CSV With Cesil: A “Modern” Interface](https://kevinmontrose.com/2020/05/29/overthinking-csv-with-cesil-a-modern-interface/) and repeated in [Overthinking CSV With Cesil…