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If one emits, e.g., the cc-pVDZ basis set for oxygen for NWChem or PSI4, enabling or disabling the "Optimize General Contractions" option will cause 8 or 9 non-zero primitives to be produced for the f…
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SH storage is installed in every case. With economic optimization, SH storage is installed with minimum capacity and used for a very small energy flow throughout the year. When minimum capacity is 0, …
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Hello everyone, I'd have a couple of questions regarding the `diffusion` code related to `optimization.py` (see below):
```
def diffusion(loader, energy, uncond, step_lr, aug):
frac_coords = …
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Hi,
I have a molecule that has Gallium ion approaching the surface of an aromatic ring. There are 3 in the structure. I want to perform UV excitation on them to get an initial wavelength but runnin…
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## Describe the feature you'd like to see
The energy transition is aimed to reduce anthropogenic influence on the climate system while the climate in it's turn impacts the power systems and the ene…
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This is an initial draft for supporting optical photon simulation and a placeholder to collect and identify sub-tasks
for implementing related codes and testing. Your additional input, refinement an…
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Getting the forces on Silicon with a 2x1x1 kgrid gets a nonzero result (irrespective of symmetries settings). This is consistent with finite differences. OTOH abinit gives zero by default. Setting nsy…
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### Name
eGo Framework
### Screenshots
### Focus Topic
Open source framework for cross-grid-level electricity grid and …
Ludee updated
6 months ago
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Circular DNA currently works by taking reference frame of structure, copying the first frame to the end, and then in optimization ensure use of "--hold-last-bp".
Circular DNA options should be in pla…
rty10 updated
3 years ago