Author Commit Message Labels Comments Date
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
2D group: P2mm tested.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Added tag 0.4 for changeset 838edc4ed520
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Input cell parameters alpha, beta, gamma's unit now in RADIAN.
Tags
0.4
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Relax the constraint in G^2 comparison by reduce EPS from 1e-10 to 1e-6. This normally occurs at high resolution.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Add prepare_scft_input. Small fixes.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Add 2D space groups #1-#6. Reformat R and t constant.
Jie Gao avatarJie Gao
"Im-3m"
Jie Gao avatarJie Gao
Group "Im-3m" (ITA_number=229) added.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Added tag 0.3 for changeset ca5ca7f6c68e
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Improve documentation. Ready for version 0.3 release.
Tags
0.3
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Bug fixed: correct the index for invert star's coefficient.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Before fixing the bug in Basis.sabf2fft and Basis.__init__. The bug is the wrong index for coefficient before each wave vectors.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Optimize index_stars by constructing Basis.starmap. Generating structure via basis to FFT projection is hundreds times speedup.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Add functionality baiss <-> FFT. Generate structure by FFT. index_stars() need to be optimized.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Added tag 0.2 for changeset a622bd63500d
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Update package information and documentation. Ready for version 0.2 release.
Tags
0.2
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Fix a bug in Basis.generate_structure which leads to wrong period. Fix a serious bug in Basis dealing with multiple stars (more than one closed stars) with same magnitude.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Optmization. Grid.to_BZ, CayleyTable, Shape.g are modified.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Added tag 0.1 for changeset 871913b55a0d
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Module: util. README and Docs. Ready for 0.1 release.
Tags
0.1
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Basis. All modules are completed.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
UnitCell. Star.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
create waves.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Shape, Symmetry, Group, and space group 1D (1,2), 2D (17), 3D (183,230). Tested.
Yi-Xin (Eshin) Liu avatarYi-Xin (Eshin) Liu
Setup the package framework.
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