Merge branch 'main' into fix_605_hide_kill_button

aiidalab · Apr 3, 2024 · 25e0168 · 25e0168
2 parents f222658 + 97c9c10
commit 25e0168
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diff --git a/src/aiidalab_qe/app/parameters/qeapp.yaml b/src/aiidalab_qe/app/parameters/qeapp.yaml
@@ -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
diff --git a/src/aiidalab_qe/app/structure/__init__.py b/src/aiidalab_qe/app/structure/__init__.py
@@ -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"),
 ]
 
 

diff --git a/src/aiidalab_qe/app/structure/examples/LiCoO2.cif b/src/aiidalab_qe/app/structure/examples/LiCoO2.cif
@@ -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
diff --git a/src/aiidalab_qe/common/setup_codes.py b/src/aiidalab_qe/common/setup_codes.py
@@ -41,6 +41,7 @@
     "pw2wannier90",
     "q2r",
     "xspectra",
+    "hp",
 )