Jichen Li

3.11.1. Static and 3.11.2 Shared chapters are missing

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https://cgold.readthedocs.io/en/latest/tutorials/libraries/static.html https://cgold.readthedocs.io/en/latest/tutorials/libraries/shared.html

Is there any way to contribute to Chinese translation?

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Your tutorial is brilliant, and I want to contribute a Chinese translation. Is there any guidance to follow?

Failed to establish a new connection

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I try to use nni in the HPC at our school. The code is work on my computer. The HPC has many compute nodes and we should submit the tasks...

How to load topology from lammps data file

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Hi, I want to ask how to load topology from a lammps input data file, such as: ``` Bonds 1 1 501 502 2 1 502 503 3 1 503...

为什么使用chrome插件会修改新标签页？

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安装chrome插件后会修改新标签页, 有这个必要么?

What is deno.wasm in target folder?

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### Summary I am trying to follow examples/deno to build my project, but an error raises `package(s) `wasm-bindgen-cli` not found in workspace`. I check the build.sh and find a binary...

[feature request] FFT-based differentiation

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Hi, I am using your brilliant work to calculate long-range interaction between atoms and I need to use FFT to transform between real space and reciprocal space. I humbly ask...

Does trained schnet potential be able to use in LAMMPS?

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Hi, I want to use Schnetpack to fit a polymer potential, and embed to the lammps then do simulation. So is there any way to export the trained potential/Neural network...

Cannot convert from `kcal/mol` to `meV`

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It is very common to convert these two energy units. It is ok if use command-line: ``` $ pint-convert kcal/mol meV 1.0 kilocalorie / mole = 43.3641042418 meV ``` but...

NEW feature: intermediate scattering function

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## Description Please assist me in improving the code @tommy-waltmann To calculate time-dependent intermediate scattering function. Here are the refs: 1. https://en.wikipedia.org/wiki/Dynamic_structure_factor 2. https://www.lehigh.edu/imi/teched/AtModel/Lecture_11_Micoulaut_Atomistics_Glass_Course.pdf ## Motivation and Context Here we...