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I have installed aiida-core in a python venv and it is working fine.
However, when i try to install "aiida-quantumespresso" plugin using:
> pip install aiida-quantumespresso
into the aiida ven…
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@mkphuthi - Reported jobs stuck in CG Status
Node(s) on which the problem occurred: c024, c027, c016
Expected Behavior: Jobs don't get stuck in completing
Observed Behavior:
Job terminate r…
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The workflow input is the example shown at [https://aiida-tutorials.readthedocs.io/en/tutorial-qe-short/source/sections/qe.html], The code I adopted is pw code, the results are as follows, the process…
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Installed `robocrys` and `openbabel` in a conda env, and after trying `robocrys mp-856`, I get the following:
```bash
> Traceback (most recent call last):
> File "c:\users\sterg\anaconda3\envs\…
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Spack builds Quantum Espresso with Open Mpi and the Intel MKL with no errors, but when running `pw.x` I immediately get a segfault:
```
$ module load quantum-espresso-6.5-intel-18.0.5-jpplsyv
$ p…
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Clang 11 and 12 RC report error.
```
/usr/lib/gcc/x86_64-linux-gnu/9/../../../../include/c++/9/ext/new_allocator.h:146:8: error: calling a protected constructor of class 'boost::multi::basic_array'
…
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The fix now reads in `proj_s_qaxis`. But all spinor projections are done without rotation of quantisation axis.
If Im not mistaken, the rotated spinor eigenvectors can be dotted directly onto the …
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Dear all,
I am experiencing some weird red-shift when using PWSCF as calculator. I know that this was developed with VASP in mind but I was hoping someone here could help me out.
I have compared…
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Due to changes introduced working on this issue
https://github.com/yambo-code/yambo-devel/issues/87
numbers in output are now written with higher number of digits.
However the test-suite find_the…
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Nexus should have validation tests for core workflows providing essential coverage.
Nexus modules are organized below. Checked modules have all necessary tests. Modules listed with a `*` contain …