From a354614a3d4a3a487694216e25e36bdabf19e412 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 23 Jan 2024 20:19:31 +0100 Subject: [PATCH] compress tests/files/magnetic.example.CuO.mcif --- tests/analysis/magnetism/test_analyzer.py | 32 +++--- tests/files/magnetic.example.CuO.mcif | 133 ---------------------- tests/files/magnetic.example.CuO.mcif.gz | Bin 0 -> 1378 bytes 3 files changed, 16 insertions(+), 149 deletions(-) delete mode 100755 tests/files/magnetic.example.CuO.mcif create mode 100644 tests/files/magnetic.example.CuO.mcif.gz diff --git a/tests/analysis/magnetism/test_analyzer.py b/tests/analysis/magnetism/test_analyzer.py index 5256049721c..8f552f4c0e6 100644 --- a/tests/analysis/magnetism/test_analyzer.py +++ b/tests/analysis/magnetism/test_analyzer.py @@ -34,7 +34,7 @@ def setUp(self): self.NiO_expt = Structure.from_file(f"{TEST_FILES_DIR}/magnetic.example.NiO.mcif", primitive=True) - self.CuO_expt = Structure.from_file(f"{TEST_FILES_DIR}/magnetic.example.CuO.mcif", primitive=True) + self.CuO_expt = Structure.from_file(f"{TEST_FILES_DIR}/magnetic.example.CuO.mcif.gz", primitive=True) lattice = Lattice.cubic(4.17) species = ["Ni", "O"] @@ -163,31 +163,31 @@ def test_get_ferromagnetic_structure(self): assert CollinearMagneticStructureAnalyzer(s1).matches_ordering(s2_prim) def test_magnetic_properties(self): - msa = CollinearMagneticStructureAnalyzer(self.GdB4) - assert not msa.is_collinear + mag_struct_analyzer = CollinearMagneticStructureAnalyzer(self.GdB4) + assert not mag_struct_analyzer.is_collinear - msa = CollinearMagneticStructureAnalyzer(self.Fe) - assert not msa.is_magnetic + mag_struct_analyzer = CollinearMagneticStructureAnalyzer(self.Fe) + assert not mag_struct_analyzer.is_magnetic self.Fe.add_site_property("magmom", [5]) - msa = CollinearMagneticStructureAnalyzer(self.Fe) - assert msa.is_magnetic - assert msa.is_collinear - assert msa.ordering == Ordering.FM + mag_struct_analyzer = CollinearMagneticStructureAnalyzer(self.Fe) + assert mag_struct_analyzer.is_magnetic + assert mag_struct_analyzer.is_collinear + assert mag_struct_analyzer.ordering == Ordering.FM - msa = CollinearMagneticStructureAnalyzer( + mag_struct_analyzer = CollinearMagneticStructureAnalyzer( self.NiO, make_primitive=False, overwrite_magmom_mode="replace_all_if_undefined", ) - assert msa.number_of_magnetic_sites == 4 - assert msa.number_of_unique_magnetic_sites() == 1 - assert msa.types_of_magnetic_species == (Element.Ni,) - assert msa.get_exchange_group_info() == ("Fm-3m", 225) + assert mag_struct_analyzer.number_of_magnetic_sites == 4 + assert mag_struct_analyzer.number_of_unique_magnetic_sites() == 1 + assert mag_struct_analyzer.types_of_magnetic_species == (Element.Ni,) + assert mag_struct_analyzer.get_exchange_group_info() == ("Fm-3m", 225) - msa = CollinearMagneticStructureAnalyzer(self.CuO_expt) - assert msa.ordering == Ordering.AFM + mag_struct_analyzer = CollinearMagneticStructureAnalyzer(self.CuO_expt) + assert mag_struct_analyzer.ordering == Ordering.AFM def test_str(self): msa = CollinearMagneticStructureAnalyzer(self.NiO_AFM_001) diff --git a/tests/files/magnetic.example.CuO.mcif b/tests/files/magnetic.example.CuO.mcif deleted file mode 100755 index d59e473a1d3..00000000000 --- a/tests/files/magnetic.example.CuO.mcif +++ /dev/null @@ -1,133 +0,0 @@ -#\#CIF_2.0 -# Created by the Bilbao Crystallographic Server -# http://www.cryst.ehu.es -# Date: 11/19/2017 17:10:04 -# Database entry: 1.62 CuO -# Cif-like file for the case 1.62 - - -data_5yOhtAoR -_audit_creation_date 2017-11-19 -_audit_creation_method "Bilbao Crystallographic Server" - -_chemical_name_systematic -; -; -_chemical_name_common ? -_chemical_formula_moiety ? -_chemical_formula_structural ? -_chemical_formula_analytical ? -_chemical_formula_iupac ? -_chemical_formula_sum 'Cu O' -_chemical_formula_weight ? -_chemical_melting_point ? -_chemical_compound_source ? -_chemical_absolute_configuration . - - -_citation_journal_abbrev "J. Phys. C: Solid State Phys." -_citation_journal_volume 21 -_citation_page_first 2917 -_citation_page_last 2929 -_citation_article_id . -_citation_year 1988 -_citation_DOI 10.1088/0022-3719/21/15/023 - -loop_ -_citation_author_name -"J.B. Forsyth" -"P.J. Brown" -"B.M. Wanklyn" - - - - - -_atomic_positions_source_database_code_ICSD . -_atomic_positions_source_other . - -_transition_temperature 213 -_experiment_temperature 60 - -loop_ -_irrep_id -_irrep_dimension -_irrep_small_dimension -_irrep_direction_type -_irrep_action -_irrep_modes_number -_irrep_presence -mB2 2 1 special primary . . - -_exptl_crystal_magnetic_properties_details -; -SND -propagation vector can also be chosen as (1/2,0,1/2) -Both Cu and O are in general positions of the magnetic space group and their there coordinates are symmetry-free. -see also PHYSICAL REVIEW B 38, 174 (1988) and PHYSICAL REVIEW B 39, 4343 (1989) -; - -_active_magnetic_irreps_details -; -1k magnetic structure -k-maximal magnetic symmetry (4 possible, only 2 ithout disordered Cu sites) -; - -_parent_space_group.name_H-M_alt 'C 2/c' -_parent_space_group.IT_number 15 -_parent_space_group.transform_Pp_abc 'a,b,c;0,0,0' - -loop_ -_parent_propagation_vector.id -_parent_propagation_vector.kxkykz -k1 [1/2 0 -1/2] - -_parent_space_group.child_transform_Pp_abc '2a,b,2c;0,0,0' -_space_group_magn.transform_BNS_Pp_abc 'a,b,-3/2a+1/2c;1/4,0,0' - - -_space_group_magn.number_BNS 14.80 -_space_group_magn.name_BNS "P_a 2_1/c" -_space_group_magn.point_group_name "2/m1'" -_space_group_magn.point_group_number "5.2.13" -_cell_length_a 9.354 -_cell_length_b 3.423 -_cell_length_c 10.252 -_cell_angle_alpha 90.00 -_cell_angle_beta 99.72 -_cell_angle_gamma 90.00 - -loop_ -_space_group_symop_magn_operation.id -_space_group_symop_magn_operation.xyz -1 x,y,z,+1 -2 -x+3/4,y+1/2,-z+1/4,+1 -3 -x+1/2,-y,-z,+1 -4 x+1/4,-y+1/2,z+1/4,+1 - -loop_ -_space_group_symop_magn_centering.id -_space_group_symop_magn_centering.xyz -1 x,y,z,+1 -2 x+1/2,y,z+1/2,+1 -3 x+1/2,y,z,-1 -4 x,y,z+1/2,-1 - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -Cu1 Cu2+ 0.12500 0.25000 0.00000 1 -O1 O 0.00000 0.4188(3) 0.12500 1 - -loop_ -_atom_site_moment.label -_atom_site_moment.crystalaxis_x -_atom_site_moment.crystalaxis_y -_atom_site_moment.crystalaxis_z -_atom_site_moment.symmform -Cu1 0.0 0.65(3) 0.0 mx,my,mz - diff --git a/tests/files/magnetic.example.CuO.mcif.gz b/tests/files/magnetic.example.CuO.mcif.gz new file mode 100644 index 0000000000000000000000000000000000000000..5ebc0728f4a3a176d011874e83d33a8e80dbc755 GIT binary patch literal 1378 zcmV-o1)cgIiwFp%5U^ze|7~GsZe?_7V=iTQVQp}1WiCT?PcCg^X=VV8R$Xt~HWYo= zuOQrqG>AltvfbF}!%#adnqqB&dRQ@R13^iQ#aR*sl1eQ9`dw1CBgbk|1#zN#56N@C z4*lkzH;bE3G{T|x1}zk4hNmcQkjXfji#%o$tc^A-&*e(7DiaA>a`nI!;4@>YtKsnR z@ewB$gn3qDuEBE+`&=PHhGaI3LUM`7 ziK!LKUxl)g<&CkXSD~V=Sn_LJbzSs@b+)L{?O6~0k&9JkUfjCixe?`xR#KGaWfqXv zO4emcwX9XbUxKn&%e*$W7UjKILCS354^Zsck_ywd!+)?{=@!L`KOCCk3r2TYqcK`s zp{2}4ik8Oqm@^J~)<3|J#er5tI*^L3IK3B2AB7mr$mMfT&WTd}v+1-0y1u>XDI^Io38&Lx7)DVry0ilfV>}s#(a7_1DJ$A#Qo|G}*YX}D zYmU(;sdQtqfj79rkiEH*k0rd!@mGv~uyUO@@ai7QjD$)-)wQsj>0M3j6gz={!lj(v zESA?UxSzo#XvFhip}5p2R<=+IgIaN@f35hgE+dcf4cJ5hDsQ7nH|PS?;?$f9#gq2%rs8`mbEf@U0r6>C)7=-qqk%j`JoS==iVGr3(AaGnW9_7AUUE$D_(M|K8HFWdGBO;PXZV-n9P-u zb>)_VQ#d7u4H79;DoU6k?Kad+0ZOcz;9hZ#JF)Di%bUfA-_iGvf8Kojf#zs5 z_2Cv713~EGbGLCHYUZQyXgqST**Qe-xuievrzE*VcN0X`9r8PU<=#3d*amW*cbq%6 z=xJI@v1=66|By-VGB*TPis>D6Ukn<5#{Ae%-iJ`+@a)j$yQQ5rp>3OB+xkEE zt~cvuz4g`v{S7UHLKMKCfBU0NGLfgWhf!oHMF&pZMXqX{DCXam$B_i1VZ<)r(BwTC zj(0)zY|$pqu7_NW@igqi*m5|;;EpmV1|`E}&;xWA)y`lS!GdU5kh52@y9y2_IKpIP zFAxsmk@Iq8GJE2)XNE_U@i8bq0gdn&r1=Px^r?C@iFPPfuHg1yd6hjoau(t+JOafq zB+p6B@a6GND^?V}JMFuxn-rKK*`|g{C%Vv0uE|~nZJMn|(8h24t$#th2nCyq5!Ae~ z<@bZ_g>3+EjI6_%8n9Z+7;T(0XrTw>EBq4ZV7Ma6)l2-IKqvfK7L7YEYMC8Oe&A>w zyulM2d(lxV9PmXT=6Tm(?-F}>ERW3h3N(&xPEF0JY1=i)B!O>!Wzu+ynt)zK7YMHZ zXcC6VHcaULhW0_kyCrZ7>|aAXCe!KL(fMIPUjT))_bWb$V`typUm&ykn0=4GdBwl& k@msyNvf-iw=J5M&(sB+_vGI$>FSefdKjxz6Hw6s<0FzRqrT_o{ literal 0 HcmV?d00001