Merge branch 'main' into feat/SOF-7123

Exabyte-io · Dec 20, 2023 · 1ba96cc · 1ba96cc
2 parents dfa568f + 89106c0
commit 1ba96cc
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diff --git 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
diff --git a/models/espresso/5.2.1.yml b/models/espresso/5.2.1.yml
@@ -27,3 +27,59 @@ Default:
       - path: /pb/qm/dft/ksdft/lda?functional=pz
       - path: /pb/qm/dft/ksdft/gga?functional=pbe
       - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+GNU:
+  pw.x:
+    pw_scf:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_scf_bands_hse:
+      - path: /pb/qm/dft/ksdft/hybrid?functional=hse06
+    pw_esm:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_esm_relax:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_nscf:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_relax:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_vc-relax:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+Intel:
+  pw.x:
+    pw_scf:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_scf_bands_hse:
+      - path: /pb/qm/dft/ksdft/hybrid?functional=hse06
+    pw_esm:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_esm_relax:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_nscf:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_relax:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol
+    pw_vc-relax:
+      - path: /pb/qm/dft/ksdft/lda?functional=pz
+      - path: /pb/qm/dft/ksdft/gga?functional=pbe
+      - path: /pb/qm/dft/ksdft/gga?functional=pbesol