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Is it possible to change the method of searching for band-edge positions in spin-polarized systems?
My purpose is on the quick calculation of effective masses in various insulators including spin-p…
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### Describe the desired feature
I'd like the best structures in an evolutionary search to be symmetrized. For example, if a search produces a cell with 119.8 degree angles and virtually identical l…
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As far as I can tell, when a server wants to dynamically register for `workspace/diagnostic` requests, it needs to do so by registering for `textDocument/diagnostic` and setting `DiagnosticOptions.wor…
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Dear Sir,
I have completed running trajectories in the SHARC-LVC interface and then diagnosed each trajectory using the $SHARC/diagnostics.py script. The problem I am encountering is that I get diffe…
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I was thinking a bit today and I think I will try implementing something that might be useful - disk-backed NNCache. Two usage cases that I can find useful would be:
- Use the cache file as an ope…
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The current implementation uses a pair of DFAs to keep track of all matches of all input patterns in the grid. This is suboptimal for 1x1 patterns, because each 1x1 pattern is matched by many differen…
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The coordinates we use for vibrational analysis, at least in some cases, is not a stationary point. While this probably does not influence the performance of parsers, it would be nice to do these calc…
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**Describe the bug**
When attempting to start an Mk analysis on a morphological dataset, I encounter an out-of-memory error (std:bad_alloc when run locally; on slurm, jobs fail with an oom message).
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Currently the heat flux calculaltion model handles lower single null divertor configurations and "ideal" double null divertor configurations. "Ideal", meaning primary and secondary separatrix perfectl…
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https://en.wikipedia.org/wiki/Ray_transfer_matrix_analysis is a good start. However, it only captures radial symmetry. Electron optics are generally not symmetric. The following properties are desirab…