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**Describe the bug**
With small molecules, CPCM-X calculations often segfault.
**To Reproduce**
Steps to reproduce the behavior:
1. happens with input ``ammonia.xyz``:
```
4
HF/STO-3G CCCBD…
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# Challenge 34 - Regional to Urban Air Quality Mapper
> **Stream 3 - Software Development for Earth Sciences applications**
### Goal
Develop an application capable of improving (downscaling) th…
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Hi,
Nice Work !! Using Absolut I am able to discretize a new antigen. For next step of generating the structures for it, Is it possible that Absolut can consider only the region specified by the us…
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Dear all,
I want to input ROMS current data into pygnome.
I write this code,
`from gnome.movers import PyCurrentMover
print('adding a current mover:)
curr_file = get_datafile(os.path.join(b…
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**Is your feature request related to a problem? Please describe.**
I'd like to get the gradients for every step during a geometry optimization
**Describe the solution you'd like**
`xtb input.xyz …
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Recently,I calculate 3D mesh for LES ,there is a Fatal error:
Writing Tecplot file number 0....
In calculation of plot_quantutiy u :Fatal error 'NaN' at ../src/eles.cpp:4521
In calculation of plot_qua…
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The Touchpad wont work anymore, the stylus works for drag the mouse but not for click. Some Versions before all was good. Under Windows all works like a charm.
### Environment
- Hardware mod…
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TT-NWPMD Meeting 2023.06.13 asked all TT members to
* list the information they intend to advertise in the metadata records as key/values pairs, based on the current [WCMP2 specifications](https://w…
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When I do not set boundary compositions for a specific model, the model runs fine, but after a while erroneous compositions flow in. When I set the boundary compositions to intitial compositions the f…
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I'd like to study spectral variability in AGN light-curves: I start from theoretical models and would like to extract, in addition to the integral light-curve, also the change in i.e. photon index or …