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**Is your feature request related to a problem? Please describe.**
The [deprecation](https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/Deprecation-of-The-Intel-Fortran-Compiler-Classic-ifort…
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Dear all,
I might be wrong, but I have just updated to the 3.0.2 version of crest, and somehow the parsing of flags arguments from toml file is misteriously not working now. I use the --cinp flag b…
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**Describe the bug**
Geometry optimizations using the GFN-FF do not work when I try to fix certain atoms of the structure.
A possible work-around is to use the ANC optimizer and not the default L-A…
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**Describe the bug**
A clear and concise description of what the bug is.
Getting segfault when trying to perform ONIOM calculation:
**To Reproduce**
Steps to reproduce the behaviour:
1. hap…
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I'm unsure if this is a but in XTB or in Chrome...
They are not really duplicated, but they have the same name. I have given all profiles a decent name, but anyway many are here called "Person x". In…
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**Describe the bug**
After the update to version 1.2024.9.69 I can see that fonts of a "tools" tab were broken and looks like that:
![image](https://github.com/user-attachments/assets/8816b812-173a…
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**Describe the bug**
xTB installed with conda-forge complains about the "bond block" of "sdf" file while precompiled version runs perfectly fine. (if I manually add the missing zeros to the bond bloc…
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### Discussed in https://github.com/grimme-lab/xtb/discussions/995
Originally posted by **husakm** March 20, 2024
Hi all
I was trying to run on Windows the pre-build xtb.exe.
It does not s…
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A list of planned features and (long term) goals for `dxtb`.
- [ ] GFN2-xTB
- [ ] higher-order derivatives with functorch and implicit differentiation (replace xitorch with parts of torchopt)
- …
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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