Futaki Haduki
Futaki Haduki
> Hello, I am facing the same issue. Please let me know if the bug is resolved. Thanks Sorry for no solution yet. Once solution found out, please also put...
> Thank you for your contribution! The code looks great. I have several very minor issues, mainly about formatting. The code should be ready to merge once you fix those....
不使用Github Action，直接在本地环境用脚本签到的话可以正常工作吗？
> @Cloudac7 could you provide a few usage examples here? PR #4324 outlines the general syntax. I'd be interested to see how one might use it in practice, e.g., corresponding...
> The selection syntax looks reasonable and fits the pattern established with [_cyzone_](https://docs.mdanalysis.org/stable/documentation_pages/selections.html#geometric): > > > **cyzone externalRadius zMax zMin selection** > > selects all atoms within a cylindric zone...
> This is what you need to handle in the `command` argument. Some program (such as LAMMPS) supports restarting the task from the existing checkpoint, so moving old files away...
> It seems that only the three elements C, N, and H and the corresponding pseudopotentials are considered in the code, and once there are other elements in the system,...