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seminar:ase3jacapo 2013/11/01 17:55 seminar:ase3jacapo 2013/11/01 17:56 現在
ライン 12: ライン 12:
===== Jacapo ===== ===== Jacapo =====
-===== Constructor =====+==== Constructor ====
''Jacapo([[jacapo:nc|nc]]='out.nc', [[outnc]]=None, [[deletenc]]=False, [[debug]]=30, [[stay_alive]]=False, **[[jacapo:kwargs|kwargs]])'' ''Jacapo([[jacapo:nc|nc]]='out.nc', [[outnc]]=None, [[deletenc]]=False, [[debug]]=30, [[stay_alive]]=False, **[[jacapo:kwargs|kwargs]])''
ライン 26: ライン 26:
  * ''deletenc'' determines whether the ncfile is deleted on initialization. so a fresh run occurs.   * ''deletenc'' determines whether the ncfile is deleted on initialization. so a fresh run occurs.
-===== Methods =====+==== Methods ====
-==== read_atoms ==== +=== read_atoms ===
read_atoms(filename) read_atoms(filename)
ライン 36: ライン 36:
  >>> calc = atoms.get_calculator()   >>> calc = atoms.get_calculator()
-===== Functions =====+==== Functions ====
-==== read ====+=== read ===
read(ncfile) read(ncfile)
seminar/ase3jacapo.txt · 最終更新: 2013/11/01 17:56 by kimi
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