From 533f35dba03c1c184a4dfb8ad030cc3a3bf55a20 Mon Sep 17 00:00:00 2001
From: Daniel Wines <74620550+wines1@users.noreply.github.com>
Date: Wed, 29 Jan 2025 12:55:05 -0500
Subject: [PATCH] Create run-interface.sh

adding high-throughput script for interface calculations (z-scan and x-y scan)
---
 chipsff/run-interface.sh | 91 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 91 insertions(+)
 create mode 100644 chipsff/run-interface.sh

diff --git a/chipsff/run-interface.sh b/chipsff/run-interface.sh
new file mode 100644
index 0000000..e4337ce
--- /dev/null
+++ b/chipsff/run-interface.sh
@@ -0,0 +1,91 @@
+#!/bin/bash
+
+interface_data=(
+  "JVASP-816 JVASP-32 1_1_1 0_0_1"
+  "JVASP-816 JVASP-39 1_1_1 0_0_1"
+  "JVASP-39 JVASP-32 1_0_0 0_0_1"
+  "JVASP-664 JVASP-32 0_0_1 0_0_1"
+  "JVASP-867 JVASP-14741 1_1_1 1_1_1"
+  "JVASP-867 JVASP-79561 1_1_1 0_0_1"
+  "JVASP-816 JVASP-14741 1_1_1 1_1_1"
+  "JVASP-816 JVASP-79561 1_1_1 0_0_1"
+  "JVASP-867 JVASP-58349 1_1_1 1_0_1"
+  "JVASP-816 JVASP-58349 1_1_1 1_0_1"
+  "JVASP-664 JVASP-652 0_0_1 0_0_1"
+  "JVASP-667 JVASP-688 0_0_1 0_0_1"
+  "JVASP-667 JVASP-58349 0_0_1 1_0_1"
+  "JVASP-867 JVASP-58349 1_1_1 0_0_1"
+  "JVASP-867 JVASP-1216 1_0_0 1_1_1"
+  "JVASP-1029 JVASP-14741 0_0_1 0_0_1"
+  "JVASP-867 JVASP-7809 0_0_1 1_1_0"
+  "JVASP-867 JVASP-667 1_1_1 0_0_1"
+  "JVASP-867 JVASP-48 1_1_1 0_0_1"
+  "JVASP-867 JVASP-1216 1_1_1 1_1_1"
+  "JVASP-5 JVASP-14741 1_1_0 0_0_1"
+  "JVASP-104 JVASP-14741 0_0_1 1_1_1"
+  "JVASP-104 JVASP-14741 0_0_1 0_0_1"
+)
+
+# 2) Define one or more calculators:
+calculators=("mattersim")
+# If you have more calculators, e.g. ("chgnet" "vasp"), you can add them here.
+
+# 3) Loop over interfaces & calculators, generate sub-scripts & submit
+for item in "${interface_data[@]}"; do
+  
+  # Split string into variables
+  read -r film_jid substrate_jid film_index substrate_index <<< "$item"
+  
+  for calc in "${calculators[@]}"; do
+    
+    # Construct a unique name for the job & sub-script
+    job_name="interface_${film_jid}_${substrate_jid}_${film_index}_${substrate_index}_${calc}"
+    sub_script="submit_${job_name}.sh"
+    
+    echo "Creating and submitting job: $job_name"
+
+    # --------------------------------------------------------------------------
+    # Write out the sub-script that SLURM will run
+    # --------------------------------------------------------------------------
+    cat <<EOF > $sub_script
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=16
+#SBATCH --time=30-00:00:00
+#SBATCH --partition=rack1,rack2e,rack3,rack4,rack4e,rack5,rack6
+#SBATCH --job-name=$job_name
+#SBATCH --output=logs/${job_name}_%j.out
+#SBATCH --error=logs/${job_name}_%j.err
+
+# Module loads or conda activation if needed
+# module load python
+# conda activate myenv
+
+# Generate a JSON input file
+cat > input_${job_name}.json <<JSON
+{
+  "film_jid": ["$film_jid"],
+  "substrate_jid": ["$substrate_jid"],
+  "calculator_type": "$calc",
+  "chemical_potentials_file": "chemical_potentials.json",
+  "film_index": "$film_index",
+  "substrate_index": "$substrate_index",
+  "properties_to_calculate": [
+    "analyze_interfaces"
+  ]
+}
+JSON
+
+# Run the job with your Python script
+python run_chipsff.py --input_file input_${job_name}.json
+EOF
+    # --------------------------------------------------------------------------
+    
+    # Make sub-script executable
+    chmod +x $sub_script
+
+    # Submit the sub-script to SLURM
+    sbatch $sub_script
+
+  done
+done