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manifest.yaml
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test_nwchem_total_energy:
workDir: fixtures/nwchem/test-001
stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log
test_nwchem_total_energy_contributions:
workDir: fixtures/nwchem/test-001
stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log
test_espresso_total_energy:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_fermi_energy:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_nspins:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_final_lattice_vectors:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_eigenvalues_at_kpoints:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_ibz_k_points:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_dos:
workDir: fixtures/espresso/v5_4/test-002
stdoutFile: fixtures/espresso/v5_4/test-002/projwfc.out
test_espresso_convergence_electronic:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_convergence_ionic:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_stress_tensor:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_pressure:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_total_force:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_atomic_forces:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_total_energy_contributions:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_espresso_phonon_dos:
workDir: fixtures/espresso/v5_4/test-003
stdoutFile: fixtures/espresso/v5_4/test-003/phonon_dos.out
test_espresso_phonon_dispersion:
workDir: fixtures/espresso/v5_4/test-003
stdoutFile: fixtures/espresso/v5_4/test-003/normal_modes.out
test_espresso_total_energy_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_fermi_energy_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_nspins_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_final_lattice_vectors_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_eigenvalues_at_kpoints_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_eigenvalues_at_kpoints_lsda_post_v64:
workDir: fixtures/espresso/v6_5/test-005
stdoutFile: fixtures/espresso/v6_5/test-005/pw_scf.out
test_espresso_ibz_k_point_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_dos_post_v64:
workDir: fixtures/espresso/v6_5/test-006
stdoutFile: fixtures/espresso/v6_5/test-006/projwfc.out
test_espresso_convergence_electronic_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_convergence_ionic_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_stress_tensor_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_pressure_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_total_force_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_atomic_forces_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_total_energy_contributions_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_final_basis_post_v64:
workDir: fixtures/espresso/v6_5/test-004
stdoutFile: fixtures/espresso/v6_5/test-004/pw_scf.out
test_espresso_phonon_dos_post_v64:
workDir: fixtures/espresso/v5_4/test-003
stdoutFile: fixtures/espresso/v5_4/test-003/phonon_dos.out
test_espresso_phonon_dispersion_post_v64:
workDir: fixtures/espresso/v5_4/test-003
stdoutFile: fixtures/espresso/v5_4/test-003/normal_modes.out
test_vasp_total_energy:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_fermi_energy:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_nspins:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_eigenvalues_at_kpoints:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_ibz_k_points:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_dos:
workDir: fixtures/vasp/test-002
stdoutFile: fixtures/vasp/test-001/chgcar.out
test_vasp_convergence_electronic:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_convergence_ionic:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_stress_tensor:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_pressure:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_total_force:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_atomic_forces:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_total_energy_contributions:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_vasp_magnetic_moments:
workDir: fixtures/vasp/test-004
stdoutFile: fixtures/vasp/test-004/vasp.out
test_structure_espresso_basis:
structurePath: fixtures/espresso/v5_4/test-001/pw-scf.in
structureFormat: espresso-in
test_structure_espresso_lattice_bravais:
structurePath: fixtures/espresso/v5_4/test-001/pw-scf.in
structureFormat: espresso-in
test_structure_vasp_basis:
structurePath: fixtures/vasp/test-001/POSCAR
test_structure_vasp_lattice_bravais:
structurePath: fixtures/vasp/test-001/POSCAR
test_structure_jarvis_db_entry_basis:
structurePath: fixtures/structural/test-002/JVASP-677.json
structureFormat: jarvis-db-entry
test_structure_jarvis_db_entry_lattice_bravais:
structurePath: fixtures/structural/test-002/JVASP-677.json
structureFormat: jarvis-db-entry
test_molecule_inchi:
structurePath: fixtures/structural/test-001/POSCAR
test_material_vasp_initial_structure:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_material_vasp_final_structure:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_material_espresso_initial_structure:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_material_espresso_final_structure:
workDir: fixtures/espresso/v5_4/test-001
stdoutFile: fixtures/espresso/v5_4/test-001/pw-scf.out
test_material_from_structure:
structurePath: fixtures/espresso/v5_4/test-001/pw-scf.in
structureFormat: espresso-in
test_material_serialize_and_validate:
workDir: fixtures/vasp/test-001
stdoutFile: fixtures/vasp/test-001/vasp.out
test_espresso_hubbard_u:
workDir: fixtures/espresso/v7_2/test-007
stdoutFile: fixtures/espresso/v7_2/test-007/__prefix__.Hubbard_parameters.dat
test_espresso_hubbard_v:
workDir: fixtures/espresso/v7_2/test-008
stdoutFile: fixtures/espresso/v7_2/test-008/__prefix__.Hubbard_parameters.dat
test_espresso_hubbard_v_nn:
workDir: fixtures/espresso/v7_2/test-009
stdoutFile: fixtures/espresso/v7_2/test-009/HUBBARD.dat