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The subroutine `create_builder_from_file()` in [pwinputparser.py](https://github.com/aiidateam/aiida-quantumespresso/blob/develop/aiida_quantumespresso/tools/pwinputparser.py) cannot be imported.
`…
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- [x] run_init() crashes at `PwCalculation.process()` -- Addressed in #326
- [x] XML schema validation fails with init-only calculations, because the XML file is incomplete (this error is only logge…
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**Describe the bug**
I just installed the Python 3.7.7 version and when I used "pip install pymatgen" to install pymatgen, but the terminal gave out error information as:
~~~~~~~~~~~~~~~~~~~~~~~~~~~…
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Dear Wannier developers,
There might be a bug related to the number of core the DFT quantities were produced with.
In the case of non-cubic (here hexagonal GaN) materials, the wannier90 v3 code …
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I am trying to install quantum-espresso with MPI
### Steps to reproduce the issue
```console
$ spack install quantum-espresso@6.4.1+mpi %gcc@8.3.0
==> fftw is already installed in /lustre/home…
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Hey @shankar1729 ,
I've been comparing jDFTx energies with the ones I get from QE pwscf for the formation energy of CO and adsorption formation energies of CO on Pt(111) and Cu(111) and I get some …
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I take a valid XML output of QE, ending in e.g.
```
-9.386266261553111e-5 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -9.386266261553111e-5 0.000000000000000e0
0.…
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IN:02403508
We have 5.2 and the newest is 6.1.
It has been updated so `make all` creates all the optional external packages as well.
http://www.quantum-espresso.org/wp-content/uploads/Doc/use…
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Hi,
I'm trying to run the VM on an AWS machine and when running pw.x with mpi I get this at the start of the output file:
--------------------------------------------------------------------------…
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I have just installed aiida today and tried to run the [PWscf example](http://aiida-quantumespresso.readthedocs.io/en/latest/user_guide/get_started/examples/pw_tutorial.html#compact-script), but I get…