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 ===== | ||
| 行 46: | 行 78: | ||
| 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.1558502372.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)