ase:atoms
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| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン | ||
| ase:atoms [2019/05/21 19:05] – [コンストラクタ] kimi | ase:atoms [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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| 行 14: | 行 14: | ||
| jacapo = Jacapo(atoms = atoms) | jacapo = Jacapo(atoms = atoms) | ||
| </ | </ | ||
| - | atoms get_atoms(self) set_atoms(self, | + | |
| - | ===== get_nc | + | ===== get_atoms |
| - | return the ncfile used for output | + | return the atoms attached to a calculator() |
| <code python> | <code python> | ||
| - | jacapo = Jacapo(nc = ' | + | atoms = Atoms([Atom(' |
| - | print jacapo.get_nc() | + | jacapo = Jacapo(atoms = atoms) |
| + | jacapo.get_atoms() | ||
| </ | </ | ||
| - | ===== set_nc | + | ===== set_atoms |
| - | set filename for the netcdf | + | attach an atoms to the calculator |
| <code python> | <code python> | ||
| + | atoms = Atoms([Atom(' | ||
| jacapo = Jacapo() | jacapo = Jacapo() | ||
| - | jacapo.set_nc(nc = ' | + | jacapo.set_atoms(atoms) |
| </ | </ | ||
| + | |||
| ==== Parameters ==== | ==== Parameters ==== | ||
| - | |nc | string | + | | atoms | ASE.Atoms instance |
| - | + | ||
| - | if the ncfile attached to the calculator is changing, the old | + | |
| - | file will be copied to the new file if it doesn not exist so | + | |
| - | that all the calculator details are preserved. Otherwise, the | + | |
| - | + | ||
| - | if the ncfile does not exist, it will get initialized. | + | |
| - | + | ||
| - | the text file will have the same basename as the ncfile, but | + | |
| - | with a .txt extension. | + | |
ase/atoms.1558433153.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)