Merge pull request #47 from spglib/msg-db

Magnetic Hall symbol DB

README.md

@@ -45,3 +45,4 @@ RUST_LOG=debug cargo test -- --nocapture
 ## Acknowledgments
 
 We thank Dr. Yusuke Seto for providing the crystallographic database.
+We thank Juan Rodríguez-Carvajal for providing the magnetic space-group database.

moyo/src/base.rs

@@ -14,7 +14,8 @@ pub use error::MoyoError;
 pub use lattice::Lattice;
 pub use magnetic_cell::{Collinear, MagneticCell, MagneticMoment, NonCollinear};
 pub use operation::{
-    MagneticOperation, MagneticOperations, Operation, Operations, Rotation, Rotations, Translation,
+    MagneticOperation, MagneticOperations, Operation, Operations, Rotation, Rotations,
+    TimeReversal, Translation,
 };
 pub use permutation::Permutation;
 pub use tolerance::AngleTolerance;

moyo/src/data.rs

@@ -3,6 +3,8 @@ mod centering;
 mod classification;
 mod hall_symbol;
 mod hall_symbol_database;
+mod magnetic_hall_symbol_database;
+mod magnetic_space_group;
 mod point_group;
 mod setting;
 mod wyckoff;

moyo/src/data/centering.rs

@@ -125,3 +125,21 @@ impl Centering {
         }
     }
 }
+
+#[cfg(test)]
+mod tests {
+    use strum::IntoEnumIterator;
+
+    use super::*;
+    use crate::base::Transformation;
+
+    #[test]
+    fn test_conventional_transformation_matrix() {
+        for centering in Centering::iter() {
+            assert_eq!(
+                Transformation::from_linear(centering.linear()).size,
+                centering.order()
+            );
+        }
+    }
+}