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Add HP code and LiCoO2 example #655

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Apr 3, 2024
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3 changes: 3 additions & 0 deletions src/aiidalab_qe/app/parameters/qeapp.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -28,3 +28,6 @@ codes:
dos: dos-7.2@localhost
projwfc: projwfc-7.2@localhost
pw: pw-7.2@localhost
pp: pp-7.2@localhost
xspectra: xspectra-7.2@localhost
hp: hp-7.2@localhost
1 change: 1 addition & 0 deletions src/aiidalab_qe/app/structure/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -35,6 +35,7 @@
("Lithium carbonate", file_path / "examples" / "Li2CO3.cif"),
("Phenylacetylene molecule", file_path / "examples" / "Phenylacetylene.xyz"),
("ETFA molecule", file_path / "examples" / "ETFA.xyz"),
("LiCoO2", file_path / "examples" / "LiCoO2.cif"),
]


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29 changes: 29 additions & 0 deletions src/aiidalab_qe/app/structure/examples/LiCoO2.cif
Original file line number Diff line number Diff line change
@@ -0,0 +1,29 @@
data_image0
_chemical_formula_structural CoO2Li
_chemical_formula_sum "Co1 O2 Li1"
_cell_length_a 4.95865
_cell_length_b 4.95865
_cell_length_c 4.95865
_cell_angle_alpha 32.9927
_cell_angle_beta 32.9927
_cell_angle_gamma 32.9927

_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co1 1.0 0.00000 0.00000 0.00000 1.0000
O O1 1.0 0.26049 0.26049 0.26049 1.0000
O O2 1.0 0.73945 0.73946 0.73945 1.0000
Li Li1 1.0 0.50000 0.50000 0.50000 1.0000
1 change: 1 addition & 0 deletions src/aiidalab_qe/common/setup_codes.py
Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,7 @@
"pw2wannier90",
"q2r",
"xspectra",
"hp",
)


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