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Broad improvements needed to coverage:
- [ ] Unit tests
- [ ] Integration tests
- [x] Include Windows in CI
Specific improvements to existing tests:
- [x] use TestCase.assertRaises with a speci…
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Dear developers. It would be very nice to make this code compatible with FHI-AIMS (or other codes through ASE). Many thanks, Aron
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When a benchmark is run, it generates a number of outputs: perflogs and environment logs. Those files have to be moved to an appropriate location (see #16 ), and then we'd like to provide some generic…
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I'm trying to sort out the relationship of GHC rewrite rules and constructor wrappers. I have rules like
```
"reify/(:
conal updated
10 years ago
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Add a tool to convert from castep .md format files to [h5md](https://www.nongnu.org/h5md/)
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Line 81 of io/castep.py is
`lengths_and_angles = lattice_abc[1:]`
This causes an error, I think the correct line is
`lengths_and_angles = lattice_abc`
This is the section of code which reads a l…
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Hello,
I am attempting to create a GAP potential for silicon and carbon. I have installed the QUIP library with the architecture linux_x86_64_gfortran. For the training of the GAP I am using the fo…
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I don't guess this is a bug, but the loop over 'max_shells' in ForceConstants._dipole_correction_init() is so slow as to be unusable ... is something wrong, or is this expected behavior? I have absolu…
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This issue handles the discussions and decisions that are taken in order to offer the functionality to recover from critical errors, adjust a workchain course based on less severe warnings etc.
A f…
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I have a suggestion for improving the long-temr resilience for the pack files - we should consider including record markers in the pack file (e.g. similar to the Fortran sequential file).
The main…