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I am a contributor to the [ASE](https://gitlab.com/ase/ase) project, which has a re-implementation of both the server- and client-side i-PI API. The i-PI protocol has been extremely helpful for users …
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Have Effmass interface with pymatgen. This should enable effmass to work with the various codes that pymatgen can parse (which doesn't include Castep, hence separate issue #24). I think this would fix…
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**Describe the bug**
I tried to run the build script in `integration/apps/qe`. I expected the build to succeed but it failed to download one of the prerequisite libraries.
**GEOPM version**
621ab…
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For example, the ase module can write only ATOMIC_POSITIONS angstrom in the quantum espresso input format.
In the examples, you use fractional coordinates to the unit cell vectors. interface/VASP.py…
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Dear Pezhman Zarabadi-Poor,
I'm trying to run the DDEC program using a CUBE file of the total density from the Quantum Espresso package, named total_density.cube. The grid spacing in my electron de…
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Hi,
I've got a working version of qe7.2 configured in my system, when following the instructions for standalone installation of gipaw
./configure --with-qe-source "path..." I am returned with t…
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Hi,
on the outlook, UEABS looks like yet another collection of applications to build.
The good news are though, that these comes with nice "reference" build instructions:
http://www.prace-ri.eu…
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I am interested in interfacing quantum espresso with cython using https://gitlab.com/shaoxc/qepy/-/tree/master so locally I build the pwlibs using:
```
make pwlibs
```
Can we add this to the …
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Dear developers/users, I am facing an issue while using dpdata on Quantum Espresso files.
I have scf0.in and scf0.out files in the same folder of my Python script with dpdata commands. More in detail…
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Dear Stepan,
Hi, I'm really enjoying the banduppy with Quantum Espresso.
These days, I want to analyze orbital characters within unfolded band structure.
It seems that the current version does no…