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Recently, I have made an interface of HOTBIT parameterization module to DFTBplus.
In order to obtain Rep, a skf file without Rep would be prepared for DFTBplus after Hamilton and overlap calculation…
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* version: GAMESS VERSION = 30 SEP 2020 (R2)
* operating system: Windows 10, on WSL 2 (Ubuntu 20.04)
* compiler GNU: 5.4
* math library: Intel MKL
* communication library: MPI…
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Currently, when DFTB+ encounters a problem with the user's input, it logs an error message and aborts the program. (sometimes even with an exit code of 0!)
This makes it difficult to use as a libra…
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## Descirbe the bug
Hi, I want to do multihead finetuning on personal pre-trained model(`ptbp_model.model`based on version 0.3.7, main branch), after editing these commands
- `--foundation_model='..…
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**Is your feature request related to a problem? Please describe.**
Allow applying uniform external electrical fields to tight binding calculations.
**Describe the solution you'd like**
- allow ad…
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I'm want to visualize a swings/price movement chart over a normal OHLC chart, e.g., like the attachment below.
![image](https://user-images.githubusercontent.com/66440980/175025853-e3eba223-2d5c-43…
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Broad improvements needed to coverage:
- [ ] Unit tests
- [ ] Integration tests
- [x] Include Windows in CI
Specific improvements to existing tests:
- [x] use TestCase.assertRaises with a speci…
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**Describe the bug**
Despite setting `WriteTransitionCharges = Yes` (performing the prerequisite range separated calculation and setting a non-zero state of interest), `ATQ.DAT` is not written as out…
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When performing a TS-run with the DFTBaby or DFTB+ interface and the CAST optimizer it sometimes breaks.
The error message then is:
"An exception occured. The execution of CAST failed.
Error: Unq…
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### Comment:
AmberTools 24 supports QM/MM calculation with the external packages dftbplus, xtb, deepmd-kit. All of them are available on the conda-forge. I am wondering if ambertools on conda-forge c…
njzjz updated
5 months ago