From b9291d3e4a6b7651d5d1b2e886f4e05a945572de Mon Sep 17 00:00:00 2001
From: meesters <meesters@uni-mainz.de>
Date: Fri, 10 Oct 2025 17:31:48 +0200
Subject: [PATCH 1/3] fix: removed resource definition from config

---
 config/config.yaml | 22 ----------------------
 1 file changed, 22 deletions(-)

diff --git a/config/config.yaml b/config/config.yaml
index 7933f03..aebb12e 100644
--- a/config/config.yaml
+++ b/config/config.yaml
@@ -96,25 +96,3 @@ PYPLOT: "vis/matplotlib/3.4.2-foss-2021b"
 PYTHON: "lang/Python/3.7.4-GCCcore-8.3.0"
 VENN: "vis/matplotlib-venn/0.11.6-foss-2020b-Python-3.8.6"
 
-
-#Cluster configuration
-DOCKING:
-  mem_mb_per_cpu: 3000
-  jobname: docking
-  partition: covid19,parallel
-  ntasks: 384
-  constraint: caskadelake,skylake
-
-ENERGY_MIN:
-  jobname: energyMin
-  mem_mb: 350
-  partition: smp,covid19
-  threads: 1
-  walltime_minutes: 90
-
-DOCKING_RESULTS:
-  jobname: results
-  mem_mb: 65000
-  partition: smp
-  threads: 2
-  walltime_minutes: 300

From e30a5dee3e0a71b0221ece8c33d52beffd3265f8 Mon Sep 17 00:00:00 2001
From: meesters <meesters@uni-mainz.de>
Date: Fri, 10 Oct 2025 17:36:53 +0200
Subject: [PATCH 2/3] feat: added sample config for the Mogon NHR cluster

---
 profiles/Mogon-NHR/config.yaml | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)
 create mode 100644 profiles/Mogon-NHR/config.yaml

diff --git a/profiles/Mogon-NHR/config.yaml b/profiles/Mogon-NHR/config.yaml
new file mode 100644
index 0000000..c79b41c
--- /dev/null
+++ b/profiles/Mogon-NHR/config.yaml
@@ -0,0 +1,18 @@
+default-resources:
+    slurm_partition: smallcpu
+    mem_mb_per_cpu: 1800
+    runtime: "30m"
+    clusters: "mogonnhr"
+
+set-resources:
+    docking:
+      mem_mb_per_cpu: 3000
+      partition: parallel
+      ntasks: 512
+    energyMin:
+      mem_mb: 350
+      runtime: 90
+    results:
+      mem_mb: 65000
+      runtime: 300
+

From f6a7cfd53ae0450fd9a44d6c3423f3497fccdca4 Mon Sep 17 00:00:00 2001
From: Christian Meesters <cmeesters@users.noreply.github.com>
Date: Sun, 12 Oct 2025 12:28:25 +0200
Subject: [PATCH 3/3] Update profiles/Mogon-NHR/config.yaml

Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
---
 profiles/Mogon-NHR/config.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/profiles/Mogon-NHR/config.yaml b/profiles/Mogon-NHR/config.yaml
index c79b41c..9af9c4f 100644
--- a/profiles/Mogon-NHR/config.yaml
+++ b/profiles/Mogon-NHR/config.yaml
@@ -7,7 +7,7 @@ default-resources:
 set-resources:
     docking:
       mem_mb_per_cpu: 3000
-      partition: parallel
+      slurm_partition: parallel
       ntasks: 512
     energyMin:
       mem_mb: 350