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Hello,
I was trying with wfl package with minima hopping.
And I have discovered that when the same process is compared with GNU parallel, wfl is way more slower.
Following, I have compared one ge…
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As noted in #2105, QMCPACK's periodic Coulomb energy calculation has huge errors for quasi-2D systems with large enough vacuum.
In #2125, a reference Ewald implementation was added to safeguard all…
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# Description of feature
I am wondering if there are any plans to extend RAFT to multiple hydrodynamic bodies, and if not how easy it would be for me to do this myself? This would be useful for simul…
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I am new to CO2MPAS and I have a task in hand to optimize an hybrid vehicle for its fuel economy. I want to run the optimization using NSGA II with minimizing fuel economy and acceleration time and ma…
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I'm just collecting some ideas to consider after the 1.0 release.
## Overall optimization
- [ ] Optimize code based on profiling
- [ ] Non-cubic/rectangular boxes (truncated octahedron, dodecahe…
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For assets with time series, it would be possible to show the LCOE **even** if they are not used and their aggregated flow is 0 after the optimization. By having the LCOE, the end user can compare eas…
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@srkohn
I'm currently using this config file with quandary v4.0 on Ubuntu
```
nlevels = 2
nessential= 2
ntime = 1061
dt = 0.0942507068803016
transfreq = 4.10595
rotfreq= 4.10595
selfkerr = …
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I have added keyword FREQ in my calculation. The code stops at the line
I request you to resolve the issue.
@ Begin Hessian calculation
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I am developing a ReaXFF and your toolkit seems a pretty candidate :)
However, I checked out commit `913950c9bd011252cfb9aaee819d08fd65cb5cbb` from this repository and directly run:
```bash
pytho…
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Please review, @404milan