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Many atomic-orbital codes such as [ADF](https://www.scm.com/product/adf/) and [FHI-aims](https://fhi-aims.org/) solve Poisson's equation numerically with the scheme of Becke and Dickson from [J. Chem.…
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Is there the double hybrid function of XYG3-family included in libxc? In other words, can I use XYG3-family in other DFT programs by compiling with libxc? Or is there a recommended way to use it? I'm …
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Hi,
I was going through the first tutorial, crystal_structure. When I run this command:
print "Stress tensor (Voigt notation eV/A^3):", cryst.get_stress()
## I get the following error:
ValueError …
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I checked [MDAnalysis Documentation](https://docs.mdanalysis.org/stable/index.html) and found several links that are either broken, lead to 404 errors, or are inaccessible -
| **#** | **Error** …
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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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## Is your feature request related to a problem? ##
I am now working on an system only z axis periodic, and I need to pick the atoms contained within certain distance in only z axis from a selected g…
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Dear contributors,
We are thrilled to share the commencement of the Atomate2 paper's preparation phase. Our goal is to have the initial draft ready by our upcoming monthly gathering on **March 29**…
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Let's create a one function in `pyPPSTM` that would do anything from [line 70 of PPSTM_simple.py](https://github.com/Probe-Particle/PPSTM/blob/master/PPSTM_simple.py);
- [ ] #32 can or cannot be …
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The "APIs" column currently documents which codes support standard programming interfaces like the QCSchema that are supported by multiple codes.
One could also use this column to record the presen…