File: README.md

package info (click to toggle)
spglib 2.7.0-1
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 14,180 kB
  • sloc: ansic: 125,066; python: 7,717; cpp: 2,197; f90: 2,143; ruby: 792; makefile: 22; sh: 18
file content (27 lines) | stat: -rw-r--r-- 863 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
## Database generation for magnetic space group

### File description

Table data

- `magnetic_hall_symbols.yaml` List of Magnetic Hall symbols
- `msg_numbers.csb` conversion between BNS, OG, UNI, and Litvin numbers

Database generation scripts

- `make_hall_mapping.py`

  - `int magnetic_spacegroup_uni_mapping[][2]` and `int magnetic_spacegroup_hall_mapping[][2]`

- `make_mhall_db.py`

  - `int magnetic_symmetry_operations[]` and `int magnetic_spacegroup_operation_index[][18][2]`

- `make_msgtype_db.py`

  - `MagneticSpacegroupType magnetic_spacegroup_types[]`

- `make_alternative_settings.py`

  - `python make_alternative_settings.py` pre-computes transformations to standard descriptions and save results in conjugators.json
  - `python make_alternative_settings.py --dump` prints `int alternative_transformations[][18][7]` by reading conjugators.json