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Description
Is it possible that the xyz type is not supported for downloading a database?
$ abcd download -q "E_MP2_3b>0.01" data_MP2_3b_gt_001eV.xyz
Traceback (most recent call last):
File "/home/es732/miniconda3/bin/abcd", line 8, in <module>
sys.exit(main())
File "/home/es732/miniconda3/lib/python3.7/site-packages/abcd/frontends/commandline/parser.py", line 121, in main
callback_func(**kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/abcd/frontends/commandline/decorators.py", line 15, in wrapper
func(*args, config=config, **kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/abcd/frontends/commandline/decorators.py", line 48, in wrapper
func(*args, db=db, query=query, **kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/abcd/frontends/commandline/commands.py", line 41, in download
write(filename, list(db.get_atoms(query=query)), format=fileformat)
File "/home/es732/miniconda3/lib/python3.7/site-packages/ase/io/formats.py", line 507, in write
**kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/ase/parallel.py", line 233, in new_func
return func(*args, **kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/ase/io/formats.py", line 528, in _write
io.write(filename, images, append=append, **kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/ase/io/db.py", line 32, in write_db
con = ase.db.connect(filename, serial=True, append=append, **kwargs)
File "/home/es732/miniconda3/lib/python3.7/site-packages/ase/db/core.py", line 188, in connect
raise ValueError('Unknown database type: ' + type)
ValueError: Unknown database type: xyz
When the query results in no structures, it creates an empty file:
$ abcd download -q "E_MP2_3b>0.5" data_MP2_3b_gt_05eV.xyz
$ ls -rtl
# [...]
-rw-r--r-- 1 es732 es732 0 Mar 16 09:56 data_MP2_3b_gt_05eV.xyz