seminar:jacapo_ref
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seminar:jacapo_ref [2019/05/22 14:19] – [Notes] kimi | seminar:jacapo_ref [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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</ | </ | ||
+ | ===== Class methods ===== | ||
+ | * [[ase: | ||
+ | * [[ase: | ||
+ | * [[ase: | ||
+ | * [[ase: | ||
+ | * [[ase: | ||
+ | * [[ase: | ||
+ | ===== Static methods ===== | ||
+ | <code python> | ||
+ | </ | ||
+ | read atoms and calculator from an existing netcdf file. | ||
+ | ==== Parameters ==== | ||
+ | ^keyword^type^notes^ | ||
+ | |filename|string|name of file to read from.| | ||
+ | ==== example ==== | ||
+ | <code python> | ||
+ | atoms = Jacapo.read_atoms(ncfile) | ||
+ | calc = atoms.get_calculator() | ||
+ | </ | ||
+ | this method is here for legacy purposes. I used to use it alot. | ||
+ | ===== Function ===== | ||
+ | |||
+ | function read in module ase.calculators.jacapo.jacapo: | ||
+ | |||
+ | <code python> | ||
+ | </ | ||
+ | return atoms and calculator from ncfile | ||
+ | ==== example ==== | ||
+ | <code python> | ||
+ | atoms, calc = read(' | ||
+ | </ | ||
+ | |||
===== Notes ===== | ===== Notes ===== | ||
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Modification of the nc file only occurs at calculate time if needed | Modification of the nc file only occurs at calculate time if needed | ||
+ | |||
we read everything directly from the ncfile to prevent | we read everything directly from the ncfile to prevent | ||
triggering any calculations | triggering any calculations |
seminar/jacapo_ref.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1