From 80ba64326839c661ebad1e32efeae14e281b5482 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Tue, 2 Apr 2024 10:20:41 +0000 Subject: [PATCH 1/2] add hp code and LiCoO2 example --- src/aiidalab_qe/app/parameters/qeapp.yaml | 1 + src/aiidalab_qe/app/structure/__init__.py | 1 + .../app/structure/examples/LiCoO2.cif | 29 +++++++++++++++++++ src/aiidalab_qe/common/setup_codes.py | 1 + 4 files changed, 32 insertions(+) create mode 100644 src/aiidalab_qe/app/structure/examples/LiCoO2.cif diff --git a/src/aiidalab_qe/app/parameters/qeapp.yaml b/src/aiidalab_qe/app/parameters/qeapp.yaml index 616f4286c..e182a8f09 100644 --- a/src/aiidalab_qe/app/parameters/qeapp.yaml +++ b/src/aiidalab_qe/app/parameters/qeapp.yaml @@ -28,3 +28,4 @@ codes: dos: dos-7.2@localhost projwfc: projwfc-7.2@localhost pw: pw-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 index 2fa9b2aa7..f5cc2f60d 100644 --- 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 new file mode 100644 index 000000000..71b6ce33b --- /dev/null +++ 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 index bfa95a8f3..6092c6bac 100644 --- a/src/aiidalab_qe/common/setup_codes.py +++ b/src/aiidalab_qe/common/setup_codes.py @@ -41,6 +41,7 @@ "pw2wannier90", "q2r", "xspectra", + "hp", ) From 1968684c05ba75bc7faf77cb8d6927187c81a8b5 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Wed, 3 Apr 2024 12:05:08 +0000 Subject: [PATCH 2/2] add default code for xspectra and pp --- src/aiidalab_qe/app/parameters/qeapp.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/aiidalab_qe/app/parameters/qeapp.yaml b/src/aiidalab_qe/app/parameters/qeapp.yaml index e182a8f09..e553edf28 100644 --- a/src/aiidalab_qe/app/parameters/qeapp.yaml +++ b/src/aiidalab_qe/app/parameters/qeapp.yaml @@ -28,4 +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