feat: adding a profile for cluster execution

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

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
+      slurm_partition: parallel
+      ntasks: 512
+    energyMin:
+      mem_mb: 350
+      runtime: 90
+    results:
+      mem_mb: 65000
+      runtime: 300
+