Yong-Chao Wu

icon location Beijing icon location Ph.D candidate in Beijing Institute of Technology; Molecular dynamics; High performance computing.

Results 18 comments of Yong-Chao Wu

windows support

Any progress now?

Display colormap color bar

Any progress now?

Is it possible to provide a simple render mode?

By the way, I use the Polyscope python library.

Is it possible to provide a filedialog interface?

Another question. I try to generate two Command UI by two callback functions, but it fails. Can we generate two user-defined UI by callback?

Is it possible to provide a filedialog interface?

I find using tkinker can realize the filedialog, wchich is what I need.

Support for periodic boundary condition!

Hello, @djhoese Actually, we can make it more generalizable for both rectangular and triclinic box. Let's consider the box below, where each row represents a box vector: ```python box =...

CSV import not supported (previously: XYZ parsing error)

Thanks for your help. I can obtain the right result using json format. Adding an option for importing CSV file will be very useful, as the speed of saving CSV...

About the trajectory analysis

Hi, @Sacho2020 . Mdapy is mainly designed for analyzing single frame. While you can split the trajectory by mp.split_xyz() into separate frames, and then you can read them by mp.System...

How to change cutoff and displacement when using NEP potential to calculate phonon dispersion?

Hi @BianTieyuan The cutoff distance in mdapy refers to the intrinsic distance in the NEP potential, as defined by the user, which is utilized to calculate the force constants. I...

How to change cutoff and displacement when using NEP potential to calculate phonon dispersion?

Hi @BianTieyuan , I have implemented the **displacement** and **cutoff_radius** parameter in Phonon class. Try the newest version of mdapy. Note that the mdapy calculates the force constant using the...