Add eiger computers configure

aiidateam · Dec 6, 2023 · 17d2118 · 17d2118
1 parent 4a39f6c
commit 17d2118
Show file tree

Hide file tree

Showing 7 changed files with 69 additions and 16 deletions.
diff --git a/aiida_sssp_workflow/cli/inspect.py b/aiida_sssp_workflow/cli/inspect.py
@@ -245,9 +245,9 @@ def analyze(group, output):
     )
 
     nodes_lst = group_node_query.all(flat=True)
+    width = 0.6 / len(nodes_lst)
 
     for i, node in enumerate(nodes_lst):
-        width = 0.6 / len(nodes_lst)
         pseudo_info = parse_label(node.base.extras.all["label"].split(" ")[-1])
 
         # TODO assert element should not change
@@ -273,20 +273,27 @@ def analyze(group, output):
         )
         ax.set_title(f"X={element}")
 
-    ax.axhline(y=0.1, linestyle="--", color="green", label="~0.1 excellent")
-    ax.axhline(y=0.33, linestyle="--", color="red", label="~0.33 good")
-    ax.legend(loc="upper left", prop={"size": 10})
-    ax.set_ylabel("ν -facto")
-    ax.set_ylim([0, 0.6])
-    ax.set_xticks(range(len(ACWF_CONFIGURATIONS)))
+    d = 0.01  # offset for the text
+
+    ax.axhline(y=0.1, linestyle="--", color="green")
+    ax.text(0 - d, 0.1 + d, "0.1 excellent agreement", color="black")
+    ax.axhline(y=0.33, linestyle="--", color="red")
+    ax.text(0 - d, 0.33 + d, "0.33 good agreement", color="black")
+    ax.legend(loc="upper right", prop={"size": 10})
+    ax.set_ylabel("ν -factor")
+    ax.set_ylim([0, 0.5])
+
+    xticks_shift = len(nodes_lst) * width / 2
+    xticks = [i + xticks_shift for i in range(len(ACWF_CONFIGURATIONS))]
+    ax.set_xticks(xticks)
     ax.set_xticklabels(ACWF_CONFIGURATIONS)
 
     # fig to pdf
     fig.tight_layout()
-    fig.suptitle(
-        f"Comparison on {element}",
-        fontsize=10,
-    )
+    # fig.suptitle(
+    #    f"Comparison on {element}",
+    #    fontsize=10,
+    # )
     fig.subplots_adjust(top=0.92)
     fpath = Path.cwd() / f"{output}_{element}_fight.pdf"
     fig.savefig(fpath.name, bbox_inches="tight")

diff --git a/setup-yaml/computer-setup-eiger-mem.yaml → ...p-yaml/computer-setup-eiger-mr32-mem.yaml b/setup-yaml/computer-setup-eiger-mem.yaml → ...p-yaml/computer-setup-eiger-mr32-mem.yaml
@@ -4,7 +4,7 @@ hostname: "eiger.cscs.ch"
 description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer large mem nodes.
 transport: "core.ssh"
 scheduler: "core.slurm"
-work_dir: "/scratch/e1000/{username}/aiida/"
+work_dir: "/capstor/scratch/cscs/{username}/aiida/"
 shebang: "#!/bin/bash"
 mpirun_command: "srun -n {tot_num_mpiprocs}"
 mpiprocs_per_machine: 128

diff --git a/setup-yaml/computer-setup-eiger-mr33-mem.yaml b/setup-yaml/computer-setup-eiger-mr33-mem.yaml
@@ -0,0 +1,22 @@
+---
+label: "eiger-mc-mr33-mem"
+hostname: "eiger.cscs.ch"
+description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer large mem nodes.
+transport: "core.ssh"
+scheduler: "core.slurm"
+work_dir: "/capstor/scratch/cscs/{username}/aiida/"
+shebang: "#!/bin/bash"
+mpirun_command: "srun -n {tot_num_mpiprocs}"
+mpiprocs_per_machine: 128
+prepend_text: |
+    ### computer prepend_text start ###
+    #SBATCH --partition=normal
+    #SBATCH --account=mr33
+    #SBATCH --constraint=mc
+    #SBATCH --hint=nomultithread
+    #SBATCH --mem=497G
+
+    export OMP_PROC_BIND=close
+    export OMP_PLACES=cores
+    ### computer prepend_text end ###
+append_text: " "
diff --git a/setup-yaml/ph7.0-eiger-mem.yaml → setup-yaml/ph7.0-eiger-mr32-mem.yaml b/setup-yaml/ph7.0-eiger-mem.yaml → setup-yaml/ph7.0-eiger-mr32-mem.yaml
@@ -3,9 +3,9 @@ label: "ph-7.0"
 description: Quantum ESPRESSO ph.x v7.0 Compiled with CpeIntel v21.12
 default_calc_job_plugin: "quantumespresso.ph"
 computer: "eiger-mc-mr32-mem"
-filepath_executable: "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/ph.x"
+filepath_executable: "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/7.0-cpeIntel-22.05/bin/ph.x"
 prepend_text: |
-  module load cpeIntel/21.12
+  module load cray/22.05  cpeIntel/22.05
   module load QuantumESPRESSO/7.0
 
   export OMP_NUM_THREADS=1

diff --git a/setup-yaml/ph7.0-eiger-mr33-mem.yaml b/setup-yaml/ph7.0-eiger-mr33-mem.yaml
@@ -0,0 +1,12 @@
+---
+label: "ph-7.0"
+description: Quantum ESPRESSO ph.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: "quantumespresso.ph"
+computer: "eiger-mc-mr33-mem"
+filepath_executable: "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/7.0-cpeIntel-22.05/bin/ph.x"
+prepend_text: |
+  module load cray/22.05  cpeIntel/22.05
+  module load QuantumESPRESSO/7.0
+
+  export OMP_NUM_THREADS=1
+append_text: " "
diff --git a/setup-yaml/pw7.0-eiger-mem.yaml → setup-yaml/pw7.0-eiger-mr32-mem.yaml b/setup-yaml/pw7.0-eiger-mem.yaml → setup-yaml/pw7.0-eiger-mr32-mem.yaml
@@ -3,9 +3,9 @@ label: "pw-7.0"
 description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12
 default_calc_job_plugin: "quantumespresso.pw"
 computer: "eiger-mc-mr32-mem"
-filepath_executable: "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/pw.x"
+filepath_executable: "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/7.0-cpeIntel-22.05/bin/pw.x"
 prepend_text: |
-  module load cpeIntel/21.12
+  module load cray/22.05  cpeIntel/22.05
   module load QuantumESPRESSO/7.0
 
   export OMP_NUM_THREADS=1

diff --git a/setup-yaml/pw7.0-eiger-mr33-mem.yaml b/setup-yaml/pw7.0-eiger-mr33-mem.yaml
@@ -0,0 +1,12 @@
+---
+label: "pw-7.0"
+description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12
+default_calc_job_plugin: "quantumespresso.pw"
+computer: "eiger-mc-mr33-mem"
+filepath_executable: "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/7.0-cpeIntel-22.05/bin/pw.x"
+prepend_text: |
+  module load cray/22.05  cpeIntel/22.05
+  module load QuantumESPRESSO/7.0
+
+  export OMP_NUM_THREADS=1
+append_text: " "