From 8eb39f684d3f2282986d6d39e06491c364c3c4f9 Mon Sep 17 00:00:00 2001
From: mtynes <mtynes@uchicago.edu>
Date: Sun, 21 Apr 2024 15:34:15 -0700
Subject: [PATCH] add papermill runs,sbatch files

---
 0_setup/run_all.sh          |  6 ++++++
 0_setup/test-cp2k-cpu.slurm | 16 ++++++++++++++++
 0_setup/test-init.slurm     | 16 ++++++++++++++++
 3 files changed, 38 insertions(+)
 create mode 100755 0_setup/run_all.sh
 create mode 100644 0_setup/test-cp2k-cpu.slurm
 create mode 100644 0_setup/test-init.slurm

diff --git a/0_setup/run_all.sh b/0_setup/run_all.sh
new file mode 100755
index 0000000..6b83877
--- /dev/null
+++ b/0_setup/run_all.sh
@@ -0,0 +1,6 @@
+for nb in *_*.ipynb; do
+    echo "Running $nb..."
+    papermill $nb /dev/null
+    echo "done."
+done
+echo "Done running notebooks."
\ No newline at end of file
diff --git a/0_setup/test-cp2k-cpu.slurm b/0_setup/test-cp2k-cpu.slurm
new file mode 100644
index 0000000..543b89e
--- /dev/null
+++ b/0_setup/test-cp2k-cpu.slurm
@@ -0,0 +1,16 @@
+#!/bin/bash
+#SBATCH --image docker:cp2k/cp2k:2022.1
+#SBATCH --qos=debug
+#SBATCH --nodes=1
+#SBATCH --constraint=cpu
+#SBATCH --job-name=cascade
+#SBATCH --output="test-cp2k-cpu.out"
+
+module load conda
+conda activate /global/homes/m/mtynes/cascade/env
+
+cd /global/homes/m/mtynes/cascade/0_setup
+
+echo Running notebook...
+papermill -p smoke_test 1 1_relax-initial-geometry.ipynb /dev/null
+echo Done.
diff --git a/0_setup/test-init.slurm b/0_setup/test-init.slurm
new file mode 100644
index 0000000..476a65e
--- /dev/null
+++ b/0_setup/test-init.slurm
@@ -0,0 +1,16 @@
+#!/bin/bash
+#SBATCH --qos=debug
+#SBATCH --nodes=1
+#SBATCH --constraint=cpu
+#SBATCH --job-name=cascade
+#SBATCH --output="test-init.out"
+
+
+module load conda
+conda activate /global/homes/m/mtynes/cascade/env
+
+cd /global/homes/m/mtynes/cascade/0_setup
+
+echo Running notebook...
+papermill 0_make-solution.ipynb
+echo Done.