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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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DOC: Mention that you can read/write xyz.in files with ASE. #51

Closed joabro closed 3 years ago

joabro commented 4 years ago

Functionalities for reading and writing the GPUMD format for the structure input file, xyz.in, has recently been introduced in ASE. This should be mentioned in the GPUMD user guide.

joabro commented 4 years ago

cc @brucefan1983

brucefan1983 commented 4 years ago

Thanks! I will add this information to the manual.

Zheyong

brucefan1983 commented 4 years ago

Do you think the following text in the manual is ok:

Recently, ASE (https://gitlab.com/ase/ase) also supported reading and writing the xyz.in input file for GPUMD. Check the read_gpumd and write_gpumd functions in the io module of ASE.

joabro notifications@github.com 于 2020年2月29日周六 12:24写道：

cc @brucefan1983 https://github.com/brucefan1983

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joabro commented 4 years ago

That sounds good for now. Once this functionality is included in the latest stable release one could perhaps include a link to the relevant section of the ASE user guide. I will inform you when this happens.