cgenarris：用于随机分子晶体结构生成的C代码和Python API
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2021-02-27
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cgenarris：用于随机分子晶体结构生成的C代码和Python API （100个子文件） 
Makefile.am 980B spg_database.c 602KB spglib.c 71KB hall_symbol.c 66KB sitesym_database.c 66KB spacegroup.c 48KB refinement.c 44KB kpoint.c 38KB tetrahedron_method.c 35KB combinatorics.c 28KB pointgroup.c 28KB symmetry.c 26KB overlap.c 21KB crystal_utils.c 20KB primitive.c 20KB check_structure.c 20KB pygenarris_mpi.c 18KB cell.c 14KB mathfunc.c 13KB site_symmetry.c 13KB molecule_placement.c 12KB niggli.c 11KB delaunay.c 11KB lattice_generator.c 11KB algebra.c 10KB spin.c 9KB read_input.c 7KB kgrid.c 6KB spglib_f.c 6KB test_main.c 6KB determination.c 6KB arithmetic.c 5KB randomgen.c 5KB spg_generation.c 3KB molecule_utils.c 3KB cgenarris_mpi.c 2KB debug.c 2KB pygenarris.c 2KB .gitignore 434B combinatorics.h 406KB spglib.h 24KB spglib.h 21KB mpi4py.MPI_api.h 17KB mpi4py.MPI.h 9KB kpoint.h 6KB mathfunc.h 5KB point_group.h 5KB kgrid.h 4KB spacegroup.h 3KB cell.h 3KB symmetry.h 3KB overlap.h 3KB debug.h 3KB tetrahedron_method.h 3KB pointgroup.h 2KB refinement.h 2KB spg_database.h 2KB primitive.h 2KB determination.h 2KB site_symmetry.h 2KB spin.h 2KB hall_symbol.h 2KB delaunay.h 2KB niggli.h 2KB sitesym_database.h 2KB algebra.h 2KB version.h 2KB arithmetic.h 2KB crystal_utils.h 1KB spg_generation.h 1KB molecule_placement.h 1KB pygenarris_mpi.h 1KB check_structure.h 1KB read_input.h 1016B lattice_generator.h 859B pygenarris.h 826B molecule_utils.h 742B mpi4py.h 417B crystal.h 272B randomgen.h 220B cgenarris_mpi.h 216B molecule.h 157B numpy.i 107KB mpi4py.i 2KB pygenarris_mpi.i 2KB pygenarris.i 1KB geometry.in 1KB control.in 852B manual.lyx 19KB Makefile 3KB README.md 194B
manual.pdf 206KB
find_allowed_positions.png.png 112KB mpi.pxi 84B setup_mpi.py 2KB geometry.out.test 383KB test 27KB
CMakeLists.txt 2KB LICENSE.txt 1KB LICENSE.txt 1KB共 100 条
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