Jichen Li

A Request for Intermediate Scattering function

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### Description The intermediate scattering function is defined as the Fourier transform of the Van Hove function:  Instead of Fourier transform, these functions can also be directly computed from...

Dear developers, I have tried to support reading and manually specifying the topology type of lammps(#478). After long reflection, I now propose a solution. In theory, this solution can not...

Can not load QM9's xyz file

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Hi, I find chemfiles can not load xyz files from qm9. For example: ``` 5 gdb 1 157.7118 157.70997 157.70699 0. 13.21 -0.3877 0.1171 0.5048 35.3641 0.044749 -40.47893 -40.476062 -40.475117...

A draft for read and write bond type for lammps data

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Dear @Luthaf and other developers, According to the previous discussion #476 , I write an untested draft that read and write bond type from lammps data file. In this PR,...

[feature request] Feasibility of reading angle dihedral and improper

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I would like to discuss the feasibility of reading angle, dihedral and improper from files(especially LAMMPS) in this issue. Currently, there is no straightforward way to read it. I have...

Hi, I am glad that there is a markdown version of SRS, So I use it in my project and translate it. If you think it's good, please merge it...

Hi @skrawcz and other developers Here, I start a new pull request to introduce new features for cmd line execution and submit jobs to HPC queue management. Since both features...

ImportError when import _openmmnn

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hi I get an error when from openmmnn import * : ``` ImportError: /home/roy/tensorflow/lib/libtensorflow.so.2: undefined symbol: _ZNK10tensorflow6Device19IsRemoteCallAllowedEv ``` It quite seems like some issues aforementioned, but I have tried those...

How to integrate xtensor-blas in cmake by using fetch_content

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Hi everyone, I try to use cmake to manage my all dependencies. Here is the code I want it to download xtensor and related packages automatically if find_package is failed:...

Hi everyone, Im new to `torch.compile`, and I find this warning: ``` W0811 21:16:49.580000 11928 torch/_dynamo/variables/tensor.py:776] [0/0] Graph break from `Tensor.item()`, consider setting: W0811 21:16:49.580000 11928 torch/_dynamo/variables/tensor.py:776] [0/0] torch._dynamo.config.capture_scalar_outputs =...