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Use case by @mpougin
I want to submit a complicated system for binding energy calculations. I am not sure if I can adjust the settings directly in the cp2kBindingEnergy Work Chain or if I have…
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Currently, the ASE is used for loading coordinate, box size and element information. I wonder if it is possible to load the data through MDAnalysis.Universe?
The coordinate, cell, atom type can be ac…
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We started the MycetOS project by screening the pathogen box and the stasis box. We now additionally screened the pandemic box. The results can be found here. As you can see, from the 400 compounds sc…
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https://github.com/scverse/spatialdata-io/blame/bc17abc065c39e07d6b17affaf2c4b95adbaafea/src/spatialdata_io/readers/visium_hd.py#L357
Currently `visium_hd` function can't handle empty file prefixes…
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(I'm new to making ansible roles AND GitHub actions, so bear with me!)
In my [ansible-timezone](https://github.com/abh/ansible-timezone/) fork I'm trying to use molecule-action to test. With v5 it …
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### Description of the bug
When there are many parameters for molecule extraction and Library preparation, these parameters are showed outside of the page because no horizontal scrolling was defined …
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Hi, I have the following problem.
I want to create a simulation in which, in addition to the protein structure, there are several different small ligands. For this purpose, to assign them a force fie…
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When downloading a `BasicResultCollection` using `BasicResultCollection.from_server()`, it crashes if it encounters an entry that is missing a CMILES, with the error:
```
Traceback (most recent ca…
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When duplicate molecules exist, downloading Boltzmann average descriptors results in the sum of both molecule's descriptors being downloaded as a single molecule.
For example, a search for triethyl…
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I've been running the action for a while now, and recently (couple months?) is keeps failing with the following error:
```
ERROR! couldn't resolve module/action 'community.docker.docker_contai…