What can ASR do right now?ΒΆ

To explain what ASR can do it is easier to just show it. Calculate the ground state of silicon

$ ase build Si structure.json -x diamond
$ asr run gs
Running asr.gs@calculate(...)
Running asr.magstate()
Running asr.magnetic_anisotropy()
Running asr.structureinfo()
Running asr.gs()
$ ls
gs.gpw                         results-asr.magnetic_anisotropy.json
gs.txt                         results-asr.magstate.json
results-asr.gs@calculate.json  results-asr.structureinfo.json
results-asr.gs.json            structure.json

Collect data to a database

$ asr run "database.fromtree ."
$ ls
$ asr run "database.app database.db"

Open to see result.