-
I created a mybinder environment for testing, but currently it fails:
https://github.com/jan-janssen/quantum-espresso-example
```
-----------------------------------------------------------------…
-
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
…
-
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).…
-
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…
-
3月にRISTで講習会予定
-
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…
-
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…
-
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…
-
Dear all,
Now I am running the examples of "qmcpack_workshop_2019/day2_nexus/quantum_espresso/02_qe_diamond_dft_vmc".
When I run job for jastrow optimization, it returns as follow.
...
3.000…
-
Hi,
See my suggestion here:
https://github.com/aiida-vasp/aiida-vasp/issues/318
What do you think about it?
Regards