diff --git a/methods/espresso/5.2.1.yml b/methods/espresso/5.2.1.yml index fc5f4671..1f517773 100644 --- a/methods/espresso/5.2.1.yml +++ b/methods/espresso/5.2.1.yml @@ -16,3 +16,35 @@ Default: - path: /linalg/diag/none/davidson/none # - regex: \/qm\/wf\/none\/tetrahedron\/.* # - path: /opt/diff/ordern/cg/none +GNU: + pw.x: + pw_scf: + - path: /qm/wf/none/pw/none + - path: /qm/wf/none/smearing/gaussian + - regex: \/qm\/wf\/none\/psp\/(nc|us|paw) + - path: /linalg/diag/none/davidson/none +# - regex: \/qm\/wf\/none\/tetrahedron\/.* +# - path: /opt/diff/ordern/cg/none + pw_scf_bands_hse: + - path: /qm/wf/none/pw/none + - path: /qm/wf/none/smearing/gaussian + - regex: \/qm\/wf\/none\/psp\/(nc|us|paw) + - path: /linalg/diag/none/davidson/none +# - regex: \/qm\/wf\/none\/tetrahedron\/.* +# - path: /opt/diff/ordern/cg/none +Intel: + pw.x: + pw_scf: + - path: /qm/wf/none/pw/none + - path: /qm/wf/none/smearing/gaussian + - regex: \/qm\/wf\/none\/psp\/(nc|us|paw) + - path: /linalg/diag/none/davidson/none +# - regex: \/qm\/wf\/none\/tetrahedron\/.* +# - path: /opt/diff/ordern/cg/none + pw_scf_bands_hse: + - path: /qm/wf/none/pw/none + - path: /qm/wf/none/smearing/gaussian + - regex: \/qm\/wf\/none\/psp\/(nc|us|paw) + - path: /linalg/diag/none/davidson/none +# - regex: \/qm\/wf\/none\/tetrahedron\/.* +# - path: /opt/diff/ordern/cg/none