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When running .configure.py for configuring helvetios or fidis-serial, the code complains that the computer already exists, but it is the first time I'm running it.
```Computer to set up (localhost_wo…
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## Environment
aiida-core version 1.2.1
aiida-cp2k version 1.1.0
## Error Report
When I use `Cp2kBaseWorkChain` for a NEB calculation, error happened in `parse` step.
```bash
*** 1 LOG M…
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I would like to create an Aiida database where the most important thing are the sparse matrices of each SIESTA calculation. I guess for now these are kept as files, but this makes it more difficult to…
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- [ ] cp2k
- [ ] siesta
- [ ] yambo
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## Motivation
When computers and codes were originally designed, a certain level of rigidity on their properties was established in order to try to impose a stricter level of control over the prese…
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the input "fixed atoms" is what we use up to now but in teh future it will be replaced by teh more general already present input "additional dictionaries"
https://github.com/nanotech-empa/aiida-nan…
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Found out through @mbercx's online offline show-and-tell for the new basic tutorial.
When he created a new `Code` labelled `add@`, the `Code` showed up the subsequently generated graphs as `bash@`.…
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The preparation stage of AiiDA CalcJob does not allow direct use of file paths, which makes it difficult to create AiiDA scripts using ALM.
Python code is
```
reg = LinearRegression(fi…
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I want to insert crystal structure refinement operation between VASP calculations in relax workchain with `convergence_on`. It may be inserted around `init_next_workchain`,
https://github.com/aiida…
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**Issue by [aiida-bot](https://github.com/aiida-bot)**
_Wednesday Apr 05, 2017 at 07:47 GMT_
_Originally opened as https://github.com/materialscloud-org/frontend/issues/28_
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Originally reported…