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See https://bugzilla.mozilla.org/show_bug.cgi?id=1921882
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### Describe the bug
Directly using XTB-python interface the charge= parameter can be passed, but employing the same approach with ASE/XTB, charge doesn't get propagated
Ie, this works for charge…
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Hello,
I was trying to use the ASE calculator in PBC with XTB using the GFN0-xTB parameters, which seem to work OK for the systems that I am studying.
The ASE calculator is, as far as I understa…
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Can we export an Adobe Swatch Export file?
aurer updated
4 years ago
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```
What steps will reproduce the problem?
1. import ctypes
2. error
3. unable to import ctypes stdlib module
What is the expected output? What do you see instead?
ctypes module for python correctly …
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```
What steps will reproduce the problem?
1. import ctypes
2. error
3. unable to import ctypes stdlib module
What is the expected output? What do you see instead?
ctypes module for python correctly …
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Hi
I'm using this tool and I noticed that it supports implicit phasing. Could you please clarify how implicit phasing differs from the standard (explicit) phasing? Additionally, is it possible for …
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Dear Developers,
Thanks for sharing.
I am a beginner learning about machine learning potentials, and my current computational resources do not support setting up a CUDA environment. Additionally, I …
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### Details
As https://gitlab.com/1041176461/ase-abacus/-/issues/36
Sometimes we can do relaxation and md in ABACUS itself while SCF do not converge, but it is forbidden in ASE-ABACUS. We need to lo…
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Hi all,
coming back to our discussion [here](https://github.com/libAtoms/ExPyRe/issues/22) about geometry optimization with Quantum Espresso:
I incorporated the QE GeoOpt via the PreconLBFGS ASE sol…
ghost updated
2 years ago