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Connected to a Dynamics 365 CE System, I opened the "Flow Execution History" Plugin.
After that I selected my Solution, selected all Flows. All options are set.
With "Export to CSV File" I choosed t…
ThSie updated
3 months ago
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### Describe the bug
For some inputs, xtb-python produces impossible outputs which are not handled as errors.
### To Reproduce
This is a script to demonstrate unhandled xTB errors for simple cube…
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Hi
I tried to run a command: bartender Geometry.xyz BartenderInput.inp, but it will give me the error: zsh: exec format error: bartender
So, I wonder if it can run it on apple silicon with the …
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See
http://sobereva.com/soft/gau_xtb/
and
http://sobereva.com/421
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### Solution to issue cannot be found in the documentation.
- [x] I checked the documentation.
### Issue
## Version specified via `conda-forge` (in my case: tracked by `mamba`) (-> `v6.7.1`) does n…
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```shell
# Julia-related stuff
export JULIA_NUM_THREADS=2
# XTB-related stuff
export MKL_NUM_THREADS=2
export OMP_NUM_THREADS=2
export OMP_STACKSIZE=1G
export OMP_MAX_ACTIVE_LEVELS=1
ulimit …
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It would be nice to have the possibility to force a Metadata update without the need of closing the XrmToolBox (XTB).
Example Scenario:
I open the XTB and create some queries using Fetch XML Build…
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### Describe the bug
A single point calculation that completed on version `v20.1` cannot be evaluated with `v20.2` and `v22.1`. This is a specific example, a pair of `OH` separated by 4Å, seen as par…
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Hello
I would like to request an optimization scheme in the python module like the xTB program itself. I know this is possible with ASE, but ASE tends to slow down things. Currently im getting a timi…
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Do you have any plans of creating an EasyBuild recipe for installing xtb-python?
I have used the xtb easyconfig file to install xtb and that works without issues. On top of that, I can install xtb-…