examples(frontier): point VASP_BIN at OLCF facility module, not deleted 6.6.0

The Frontier-targeted active-learning configs (examples/active_learning/
al_config*.example.yaml and examples/paper_cases/*_frontier.yaml) hardcoded
VASP_BIN at external/vasp6/src/vasp.6.6.0/bin/vasp_std, which no longer
exists (6.6.0 was deleted for force-calculation bugs; see prior commits).

Now points at /sw/frontier/vasp/6.6.1/bin/vasp_std, the OLCF-provided
module build-vasp-gpu-frontier.sh prefers by default. Falls back to a
from-source build only if that module is unavailable/broken.

Perlmutter configs (examples/paper_cases/*.yaml without a _frontier
suffix) still point at their own external/vasp6/ from-source build and
are left unchanged — no equivalent facility module exists there.

Author: allaffa

examples/active_learning/al_config.example.yaml

@@ -33,7 +33,9 @@ vars:
   RUN_TAG: al-run-001
 
   # DFT executables and pseudopotential libraries.
-  VASP_BIN:   ${PROJ_ROOT}/external/vasp6/src/vasp.6.6.0/bin/vasp_std
+  # Prefers OLCF's facility VASP module; falls back to a from-source build
+  # (deployments/frontier/setup/build-vasp-gpu-frontier.sh) only if unavailable.
+  VASP_BIN:   /sw/frontier/vasp/6.6.1/bin/vasp_std
   POTCAR_DIR: /lustre/orion/mat746/proj-shared/POTCAR/PBE.54
   PW_BIN:     ${PROJ_ROOT}/external/quantum-espresso/install-gpu/bin/pw.x
   PSEUDO_DIR: /lustre/orion/mat746/proj-shared/SSSP_PBE_efficiency_v1.3

examples/active_learning/al_config.prompt.example.yaml

@@ -22,7 +22,9 @@ vars:
   HYDRAGNN_DIR: /lustre/orion/mat746/proj-shared/HydraGNN
   RUN_TAG:      al-run-prompt-001
 
-  VASP_BIN:     ${PROJ_ROOT}/external/vasp6/src/vasp.6.6.0/bin/vasp_std
+  # Prefers OLCF's facility VASP module; falls back to a from-source build
+  # (deployments/frontier/setup/build-vasp-gpu-frontier.sh) only if unavailable.
+  VASP_BIN:     /sw/frontier/vasp/6.6.1/bin/vasp_std
   POTCAR_DIR:   /lustre/orion/mat746/proj-shared/POTCAR/PBE.54
   INITIAL_LOGDIR: ${RUNS_ROOT}/al-models/iter0_logdir
 

examples/paper_cases/al_hea_bcc_frontier.yaml

@@ -28,7 +28,9 @@ vars:
   HYDRAGNN_DIR: ${HYDRAGNN_DIR:-/lustre/orion/lrn070/proj-shared/mlupopa/matstim-folder/HydraGNN}
   RUN_TAG:      hea-bcc-frontier-al-001
 
-  VASP_BIN:   ${PROJ_ROOT}/external/vasp6/src/vasp.6.6.0/bin/vasp_std
+  # Prefers OLCF's facility VASP module; falls back to a from-source build
+  # (deployments/frontier/setup/build-vasp-gpu-frontier.sh) only if unavailable.
+  VASP_BIN:   /sw/frontier/vasp/6.6.1/bin/vasp_std
   POTCAR_DIR: ${PROJ_ROOT}/external/vasp6/potcar/potpaw_PBE.64
 
   INITIAL_LOGDIR: ${RUNS_ROOT}/al-models/iter0_logdir

examples/paper_cases/al_hea_fcc_scaling_frontier.yaml

@@ -29,7 +29,9 @@ vars:
   # the scaling sweep writes to its own directory and never resumes another.
   RUN_TAG:      ${SCALE_TAG:-hea-fcc-scaling-frontier-N1}
 
-  VASP_BIN:   ${PROJ_ROOT}/external/vasp6/src/vasp.6.6.0/bin/vasp_std
+  # Prefers OLCF's facility VASP module; falls back to a from-source build
+  # (deployments/frontier/setup/build-vasp-gpu-frontier.sh) only if unavailable.
+  VASP_BIN:   /sw/frontier/vasp/6.6.1/bin/vasp_std
   POTCAR_DIR: ${PROJ_ROOT}/external/vasp6/potcar/potpaw_PBE.64
 
   INITIAL_LOGDIR: ${RUNS_ROOT}/al-models/iter0_logdir

examples/paper_cases/al_lifepo4_frontier.yaml

@@ -27,7 +27,9 @@ vars:
   HYDRAGNN_DIR: ${HYDRAGNN_DIR:-/lustre/orion/lrn070/proj-shared/mlupopa/matstim-folder/HydraGNN}
   RUN_TAG:      lifepo4-frontier-al-001
 
-  VASP_BIN:   ${PROJ_ROOT}/external/vasp6/src/vasp.6.6.0/bin/vasp_std
+  # Prefers OLCF's facility VASP module; falls back to a from-source build
+  # (deployments/frontier/setup/build-vasp-gpu-frontier.sh) only if unavailable.
+  VASP_BIN:   /sw/frontier/vasp/6.6.1/bin/vasp_std
   POTCAR_DIR: ${PROJ_ROOT}/external/vasp6/potcar/potpaw_PBE.64
 
   INITIAL_LOGDIR: ${RUNS_ROOT}/al-models/iter0_logdir

examples/paper_cases/al_phosphorene_frontier.yaml

@@ -32,7 +32,9 @@ vars:
   RUN_TAG:      phosphorene-2d-frontier-al-001
 
   SEED_XYZ:   ${PROJ_ROOT}/examples/paper_cases/seeds/phosphorene_black_P.extxyz
-  VASP_BIN:   ${PROJ_ROOT}/external/vasp6/src/vasp.6.6.0/bin/vasp_std
+  # Prefers OLCF's facility VASP module; falls back to a from-source build
+  # (deployments/frontier/setup/build-vasp-gpu-frontier.sh) only if unavailable.
+  VASP_BIN:   /sw/frontier/vasp/6.6.1/bin/vasp_std
   POTCAR_DIR: ${PROJ_ROOT}/external/vasp6/potcar/potpaw_PBE.64
 
   INITIAL_LOGDIR: ${RUNS_ROOT}/al-models/iter0_logdir