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
...
database.db
$ asr run "database.app database.db"
Open http://0.0.0.0:5000/ to see result.