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Hi,
I was using `image_array` with `optimize`.
The optimization happened smoothly but at the last step it cannot save the optimized atoms to xyz file. Now, I temporarily change it to save as `.…
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The geometry optimization output starts with step 0 in NWChem, but I think this step should be counted as well:
@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 67.7
Thus, th…
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Hi,
I am starting to work on your software together with Eric Breard .
First I wanted to compile and profile an example with gprof. To do that I need to add fortran compiler flag ``-pg``.
The comm…
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## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIITH
2. #### Approver’…
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The context of this issue is that I got a report from @bennybp that a number of QCArchive geometry optimizations were failing, in which geomeTRIC was used to optimize the geometry by calling Psi4 (thr…
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Hello all,
Please find the slides [here](https://drive.google.com/file/d/1QfuChvRevKoIc9g_OQqpIUxI-9TPlcx_/view?usp=sharing). I have to add references and acknowledge contributions. Will update tho…
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Dear Open Babel authors!
~>babel bsse.log bsse.xyz
While converting Gaussian log file into XYZ format, babel extracts the first geometry. However geometry optimization was requested in Gaussian …
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The current approach provides two outputs
`geojson_out=False` (default) gives you all requests stats as a list of dicts. None of the original properties or geometry is retained; you have to rely on…
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Block game (like Infiniminer / Minecraft) example project.
* Multiple block types
* Add block / remove block
* Block collision
* AI pathing example (dumb raycasts)
* Basic combat?
* Chunking?
…
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Hi RagnarB83,
I am testing an Oniom calculation with Orca+GFN2. However, I found that even though numcores were set to 16, Orca was still running in serial. Best regards.
```
from ash import *
…
quanp updated
3 weeks ago