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Hi Shankar,
I am a beginner in JDFTx, I have successfully installed and completed the tutorials, but these simple examples are done on a single node, so I have not found the following problem runni…
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Automatically run unittests as a workflow, generate code coverage reports and upload them (e.g. codecov.io)
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Dear jDFTx developers
We are trying to calculate the adsorption energy of a large molecule on a metal surface using jDFTx, and we have already successfully reproduced similar results for vacuum and…
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### Version
github commit: 012abfcdf77a07ea668bde4b88f2d938ec453080
### On which installation method(s) does this occur?
_No response_
### Describe the issue
It seems the container modulus **…
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**Related**
Pending work from https://github.com/helmholtz-analytics/heat/pull/1028
**Feature functionality**
Implement a `to_sparse()` method for the `DNDarray` class to create a `DCSR_matrix`.
…
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Please add a news card at the landing page pointing to a new press release about HIBALL
Understanding our brain
Interview with Katrin Amunts and Alan Evans
10 May 2023
https://www.helmholtz.de/e…
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We notice that, when editing their software entries, many users in the Helmholtz RSD create an Organisation for something that would more appropriately be considered as a project.
My guess is that …
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### What happened?
We introduced the option to report security vulnerabilities and created a dedicated issue template.
https://github.com/helmholtz-analytics/heat/issues/new/choose
At the mom…
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Hi Shankar,
I'm sorry to bother you, but I have trouble with the data processing of GC-DFT. I hope to get your guidance or correction.
1.. Understandings and confusions of 'grand free energy' …
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I'm going to start looking at this at a somewhat slow pace. So far I tried to determine the scope of the work, based on Nek5000.
In `plan4.f` there is the following relevant stuff:
* Different way o…