Open qinrui-oss opened 2 weeks ago
I recommend extxyz format to store energy ,atom force, stress, atom velocity and other information, and which can be viewed in ASE and Ovito
Introduction to extxyz https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz
Also, if extxyz is too large, we can consider an binary format (like .npy in dpdata ?)
, You're right, converting the trajectory file to the .extxyz format is better because it can store more information. It would also be great if ASE-Abacus could convert the MD_dump file to the .extxyz format.
@YuLiu98 @kirk0830 @pxlxingliang Any comments ?
I recommend extxyz format to store energy ,atom force, stress, atom velocity and other information, and which can be viewed in ASE and Ovito
Introduction to extxyz https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz
Also, if extxyz is too large, we can consider an binary format (like .npy in dpdata ?)
We should be careful about changing the format of MD output files. We have changed it many times in the past few versions, which often leads to incompatibility of post-processing software such as dpdata. I agree with changing the format, but the premise is that everyone can reach a consensus before doing so.
@YuLiu98 I think so, so change its format to a usually used format may help. ASE have the capability to deal with extxyz, also I've opened an issue in dpdata related to extxyz https://github.com/deepmodeling/dpdata/issues/708
@qinrui-oss ase can deal with extxyz format originally, but ASE-ABACUS cannot deal with MD_dump file. ASE-ABACUS interface have a very weird way to deal with MD data:
After molecular dynamics calculations, the log file 'running_md.log' can be read. If the 'STRUMD*' files are not continuous (e.g. 'STRU_MD_0', 'STRU_MD_5', 'STRU_MD_10'...), the index parameter of read should be as a slice object. For example, when using the command read('running_md.log', index=slice(0, 15, 5), format='abacus-out') to parse 'running_md.log', 'STRU_MD_0', 'STRU_MD_5' and 'STRU_MD_10' will be read.
I think that some change is needed
@1041176461 any comments ?
I have read above discussion. I think a better idea is to give freedom to user to select format of file he/she wants, instead of changing one again and again. So in principle we can support extxyz, xyz, cif, md_dump, etc.
@QuantumMisaka ASE-ABACUS has already supported MD_dump 2 month ago, please see this issue(https://gitlab.com/1041176461/ase-abacus/-/issues/31)
Background
After running a Molecular Dynamics (MD) simulation, it is often necessary to parse the output files to calculate the Mean Square Displacement (MSD). The output file, MD_dump, contains essential information such as time, position, and velocity. However, most post-processing tools, such as VMD, GROMACS, and Python MDAnalysis, cannot directly read the MD_dump file, which makes further analysis inconvenient.
Describe the solution you'd like
It would be more convenient if the trajectory file could be generated in the .xyz format after the MD simulation. The .xyz file can be read by VMD and Python MDAnalysis, and it can be converted to the g96 format using ASE. This g96 format can then be further converted to the trr format using GROMACS for calculating the MSD.
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