-
(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 …
-
Hi men,
looking for a way to test some ansible role using `molecule`, but I have an issue with your fedora33 image, and with fedora34.
Here is my `molecule.yml` :
```yaml
---
dependency:
…
Xat59 updated
7 months ago
-
Our DFT function considers only a single molecule. We could compute DFT for a batch of molecules using `jax.vmap`.
**Problem:** This consumes more on-chip memory.
**Idea:** Take a molecule `a`…
-
Hi all,
Trying to use xyz2mol to convert xyz files to sdf, however the result is an empty file without any error whatsoever.
Annexed you can find the molecule that i want to convert (it is a txt…
-
**Describe the bug**
When I create a molecule from SMILES and then `AddHs`, the 2D molecule behaves as expected. When that same molecule is created from a Mol block, `AddHs` places all hydrogens at …
-
A form that shows multiple row values in a single cell
- [x] Picks up cell renderers, such as a molecule renderer
- [x] Picks up grid color-coding
- [x] Adaptive resizing
-
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…
-
As i started using Molecule 6.0.2 with the newest ec2-driver, "molecule init..." command doesn't provide the correct file contents matching the drivers ec2.
For example the create.yml has not the va…
-
Using Toolkit version 2023.1 and presumably OEDocking TK 4.2.1.
In the notebook OEDocking.ipynb, section 3.4: I get the following error.
------------------------------------------------------------…
-
**Describe the bug**
I am currently performing stda-xtb calculations on a large molecule consisting of 875 atoms using xTB version [insert version here]. During the computation, I encountered a segme…