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Hi Developers,
As it is well-know fact the GGA underestimate the electronic bandgap and hybrid functionals are expensive in terms of computations. To calculate the acurate electro…
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tfgg updated
10 years ago
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Hi all,
coming back to our discussion [here](https://github.com/libAtoms/ExPyRe/issues/22) about geometry optimization with Quantum Espresso:
I incorporated the QE GeoOpt via the PreconLBFGS ASE sol…
ghost updated
2 years ago
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Some ideas to get started with
Pre docathon
- [x] update function/variable names (especially in comments/docs examples) both workflow and expyre [NB]
- [ ] check if `@iloop` works cleanly with…
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This script fails:
```
import pybel
mymol=pybel.readstring('smi','CCOC(=O)C')
mymol.addh()
mymol.make3D()
print mymol.write(format='mol2')
```
```
Traceback (most recent call last):
File "…
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**Describe the bug**
When trying to load a file like https://raw.githubusercontent.com/muon-spectroscopy-computational-project/muon-galaxy-tools/92b7688a0d7a74028896a42be6f430ce07735d51/pm_muairss_wr…
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We currently have an example for plotting the partial density of states (PDOS) with a CASTEP band structure not the (total) density of states.
The implementation is already done, but an example si…
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Hi Nick,
I am working with NEB calculations with siesta/flos and siesta/ASE (**https://wiki.fysik.dtu.dk/ase/ase/neb.html**).
As you may know, ASE is a set of python codes that links to different c…
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Thanks for creating this very useful tool! A particularly useful feature is the exporting of cif labels to e.g. castep cell files. However, I noticed that the tag used for this is wrong: it should be …
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For an accurate historical analysis of license models, one should record the license of the individual codes as a function of time, rather than just stating the license that a code has today.