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Installation of quantum-espresso fails, because it can't find fftw3.f.
The issue is kind of known from the mailing list, and it seems like it is more a problem of quantum espresso than of spack.
htt…
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I created a mybinder environment for testing, but currently it fails:
https://github.com/jan-janssen/quantum-espresso-example
```
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I intend to add subdirectories with scraped template content under
reserch-software
The following are relevant with most recent existing source
```
Cirrus -> CASTEP
ARCHER -> Code Staturne
…
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For surface relaxation and adsorption energy calculations it is common practice to fix a few layers during relaxation. However on aiida-vasp I found one can only control the relaxation of shape, volum…
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I have been running ~2000 (QE Relax) WorkChains with AiiDA 1.5.0.
Now, everything is finished, `verdi process list` is empty, and I have zero messages also in RabbitMQ (as a double check, see below).…
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The current XML parser does not work under QE 6.5, it will report
```
(aiida) max@qmobile:~$ verdi process report 1677
*** 1677: None
*** (empty scheduler output file)
*** (empty scheduler errors…
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3月にRISTで講習会予定
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Dear all,
Now I am runing the example dft-inputs-polarized in qmcpack-3.8.0.
When I run pw2qmcpack, it returns as follow,
----------------------------------------------------------
Prog…
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Here is my env var:
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
export NWCHEM_TOP=/home/shuyy/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCH…
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Since I'm relatively new to using QE, I'm confused as to why the ``PwBandsWorkChain`` uses ``restart_mode='restart'`` in the bands calculation. From the ``pw.x`` input specification (https://www.quant…