diff --git a/aiida_sssp_workflow/cli/inspect.py b/aiida_sssp_workflow/cli/inspect.py index a212cf9d..09079a61 100644 --- 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 b/setup-yaml/computer-setup-eiger-mr32-mem.yaml similarity index 92% rename from setup-yaml/computer-setup-eiger-mem.yaml rename to setup-yaml/computer-setup-eiger-mr32-mem.yaml index b17cb494..6d77c6da 100644 --- a/setup-yaml/computer-setup-eiger-mem.yaml +++ b/setup-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 new file mode 100644 index 00000000..91dd3558 --- /dev/null +++ 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 b/setup-yaml/ph7.0-eiger-mr32-mem.yaml similarity index 63% rename from setup-yaml/ph7.0-eiger-mem.yaml rename to setup-yaml/ph7.0-eiger-mr32-mem.yaml index 68f71833..a4c10699 100644 --- a/setup-yaml/ph7.0-eiger-mem.yaml +++ b/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 new file mode 100644 index 00000000..b72719c9 --- /dev/null +++ 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 b/setup-yaml/pw7.0-eiger-mr32-mem.yaml similarity index 63% rename from setup-yaml/pw7.0-eiger-mem.yaml rename to setup-yaml/pw7.0-eiger-mr32-mem.yaml index bf9acf01..98e6ed9e 100644 --- a/setup-yaml/pw7.0-eiger-mem.yaml +++ b/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 new file mode 100644 index 00000000..a83e9eb1 --- /dev/null +++ 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: " "