Wodnerstruck

> Which versions of PSI4 and TINKER are you using? I have not worked on this project in a couple years since moving out of academia, so I suspect that...

> Hi, > Please check: https://github.com/CisnerosResearch/LICHEM, that is the repo with the latest version. Thanks! Actually I have installed the latest version, but the The runtest procedure will still fail（Psi4...

> please try the latest runtests script (available in the src directory) also at: > https://github.com/emleddin/LICHEM/blob/main/src/runtests.py > it still has a couple of bugs we are fixing (for the frequency...

> ASH is a pretty light-weight code in general and is meant to be a general approach to QM/MM. Bespoke standalone interfaces are in my opinion a thing to avoid....

Thanks for your help, I will fork your master branch and try to add a new interface, if in doubt I will ask you via email, thanks again!

我还有一个问题，就是目录和正文中的中文章节标题，中文的标题内容可能有英文缩写名词，中文仍然是非衬线，而英文字符部分是衬线，应该怎么修改字体设置？

> 如果学校对封面字体的要求改变了，方便的话发一份新的要求文件和样例文件给我。 > > 1. 修改作者姓名的字体 > 在 `xmuthesis.cls` 文件中找到 ` 姓 \qquad 名：& \l__xmu_author_tl` ，改成 `{\kaishu 姓 \qquad 名：& \l__xmu_author_tl}` ，指导老师部分同理。 > 2. 希望修改英文目录标题，在 `xmuthesis.cls` 中各处的 `Table~of~Contents` 改成你希望的就行。此处如果修改应该都要大写的处理。 >...

我还想求助一个问题，当前模板下附录是挂在整篇论文后的，而我的需求是在每一章加一个附录放一些属于这一章的额外的图或比较长的表格，并且该章前面的节可以引用。目前的框架下有没有办法做到？

> What are you passing for the positions? If you pass in positions as a Quantity, the line immediately above removes the units. `positions` is the member of class `PDBFile`....

[pdbsplit.zip](https://github.com/user-attachments/files/16843533/pdbsplit.zip) The code is in jupyternotebook, the code read a pdbfile.