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Hi everyone,
I'm interested in evaluating the single-point energy of a system with Drude particles, where the Drude particle positions are optimized by SCF (self-consistent field, also equivalent to …
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Hi all! I've been testing the Lagrangian particles method (ideally on GPUs, but I'm including the error messages for CPU compilation for simplicity) and am running into two issues: (1) tracking dynami…
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To generate NTCIR compatible (X)HTML output we need to be able to generate the NTCIR file output from the TeX sources. As preliminary task I was trying to reproduce the conversion of https://arxiv.org…
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Dear CT community,
**Describe the bug**
If the F0() function for the dynamics just returns a vector of zeros, then it compiles.
But if I copy the velocity state into the time-deriv (x[4] in the l…
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In order to render the equation you need to enable MathJAX on GitHub. It can be done using [Chrome](https://chrome.google.com/webstore/detail/mathjax-plugin-for-github/ioemnmodlmafdkllaclgeombjnmnbima…
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While trying to do some non-equilibrim simulation, I found that DrudeNoseHoover thermostat sometimes shows funny results. Do I have any way to use Nose-Hoover thermostat together with SCF for Drude sy…
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The equations of motion for most or all major ocean modeling software are implemented using a "Generalized Vertical Coordinate" (GVC). Generalized vertical coordinates contain a "fixed z" coordinate a…
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This is an issue to track who is using Kokkos. If you have an app you are working on feel free to add it below, if you are willing to be listed. We will put this eventually on our upcoming website.
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Hello there :wave: I'm writing regarding the following admonition in the docs :)
![image](https://github.com/user-attachments/assets/64d531b7-a148-4a8a-8c28-303e1b9827ba)
I am solving optimal-…
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@PierreMartinon
```julia
@def ocp2 begin
s ∈ [0, 1], time
y = (x, tf) ∈ R², state
u ∈ R, control
dx = tf(s)^2 * u(s)
dtf = 0 # while 0 * u(s) is fine 😱 (1)
ẏ(s) == [dx…