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https://github.com/aplowman/castep-parse/blob/678e9770c3e84f6e6f6d0e87c394124b39c6cbc4/castep_parse/readers.py#L862
It seems that if the version finding fails, the whole reader fails. This is becau…
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Hi, would it be possible to generate files in .recpot format, native to CASTEP and ONETEP? OPIUM does recpot, but Rappe's group library has much smaller element coverage...
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**Describe the feature**
Enable reading castep cell files.
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I discovered an issue when using a castep.castep file for which lattice parameters have been held fixed. Normally of course when using CASTEP's internal geometry optimization this wouldn't be the case…
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Hej.
I am writing a custom pyiron parser based on @jan-janssen's quantum expresso parser notebook. I managed to create my `job_class`:
```
pr.create_job_class(
class_name="CASTEPJob",
w…
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The current castep cell IO class can only read fractional positions, but not not absolute positions. One should simply implement the equivalent of this part: https://github.com/phonopy/phonopy/blob/0d…
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`Phonon/Si2-elastic/benchmark.out.castep-23.1.castep-python-1.0.python-3.6.9.inp=Si2-PBE.param`
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When I run (locally) the tests for the aiida-common-workflows, I get this:
```
_______________________________________ ERROR collecting tests/workflows/relax/test_castep.py _________________________…
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### Background
The application of first-principles electronic band structure methods to the study of disordered alloys and solid solutions requires some approximation for the treatment of the alloy d…
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tfgg updated
10 years ago