update example jsons to v1.9

MolecularAI · Mar 23, 2022 · 059054c · 059054c
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diff --git a/examples/workflow/docking/active_learning_docking.json b/examples/workflow/docking/active_learning_docking.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
             "workflow_id": "active_learning_docking",
             "description": "bayesian optimisation scheme with glide docking oracle",
             "environment": {

diff --git a/examples/workflow/docking/adv_docking.json b/examples/workflow/docking/adv_docking.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "AutoDock Vina docking",
             "description": "Runs docking using AutoDock Vina and a predefined receptor file.",
             "environment": {

diff --git a/examples/workflow/docking/adv_target_preparation.json b/examples/workflow/docking/adv_target_preparation.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "AutoDock Vina target preparation",
             "description": "Runs target preparation for AutoDock Vina and generates a PDBQT receptor file.",
             "environment": {

diff --git a/examples/workflow/docking/glide_docking.json b/examples/workflow/docking/glide_docking.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "Docking with Glide",
             "description": "Docking a few compounds with Glide after Ligprep embedding",
             "environment": {

diff --git a/examples/workflow/docking/gold_docking.json b/examples/workflow/docking/gold_docking.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "Gold docking",
             "description": "Runs docking using CCDC's GOLD and a pre-defined receptor file.",
             "environment": {

diff --git a/examples/workflow/fep_plus/fep_plus_aws.json b/examples/workflow/fep_plus/fep_plus_aws.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "Docking/FEP+ combined workflow",
             "description": "Test setup for FEP+ integration being run in the cloud (AWS).",
             "environment": {

diff --git a/examples/workflow/gromacs/gromacs_ensemble_mmgbsa.json b/examples/workflow/gromacs/gromacs_ensemble_mmgbsa.json
@@ -1,7 +1,7 @@
 {
 	"workflow": {
 		"header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
 			"workflow_id": "gromacs_ensemble_mmgbsa",
 			"description": "ensemble MMGBSA demonstration - step iteration + SLURM job control",
 			"environment": {

diff --git a/examples/workflow/gromacs/gromacs_ensemble_mmgbsa_replex.json b/examples/workflow/gromacs/gromacs_ensemble_mmgbsa_replex.json
@@ -1,7 +1,7 @@
 {
 	"workflow": {
 		"header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
 			"workflow_id": "gromacs_ensemble_mmgbsa",
 			"description": "ensemble MMGBSA demonstration - step iteration + SLURM job control",
 			"environment": {

diff --git a/examples/workflow/gromacs/gromacs_md.json b/examples/workflow/gromacs/gromacs_md.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "gromacs_test",
 			"logging": {
 				"logfile": "/home/kmzp800/alternative_logfile.log"

diff --git a/examples/workflow/gromacs/gromacs_md_cluster_rmsd.json b/examples/workflow/gromacs/gromacs_md_cluster_rmsd.json
@@ -1,7 +1,7 @@
 {
 	"workflow": {
 		"header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
 			"workflow_id": "gromacs_test",
 			"description": "full md run with gromacs",
 			"environment": {

diff --git a/examples/workflow/gromacs/gromacs_mmgbsa.json b/examples/workflow/gromacs/gromacs_mmgbsa.json
@@ -1,7 +1,7 @@
 {
 	"workflow": {
 		"header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
 			"workflow_id": "gromacs_test",
 			"description": "full md run with gromacs with ligand parametrisation and mmgbsa calculation",
 			"environment": {

diff --git a/examples/workflow/pmx/pmx_abfe.json b/examples/workflow/pmx/pmx_abfe.json
@@ -1,7 +1,7 @@
 {
 	"workflow": {
 		"header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
 			"workflow_id": "Full PMX workflow - abfe",
 			"description": "PMX full abfe calculation",
 			"environment": {

diff --git a/examples/workflow/pmx/pmx_rbfe.json b/examples/workflow/pmx/pmx_rbfe.json
@@ -1,7 +1,7 @@
 {
 	"workflow": {
 		"header": {
-			"version": "1.8.1",
+			"version": "1.9.0",
 			"workflow_id": "Full PMX workflow - rbfe",
 			"description": "PMX full map calculation with parallel GPU sims.",
 			"environment": {

diff --git a/examples/workflow/qm/ePSA_permeability.json b/examples/workflow/qm/ePSA_permeability.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "ePSA_permeability_example",
             "description": "A shortened, simplified version of the ReSCoSS workflow to calculate descriptors for molecules to predict ePSA and permeability values.",
             "environment": {

diff --git a/examples/workflow/qm/full_rescoss.json b/examples/workflow/qm/full_rescoss.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "rescoss",
             "description": "Full ReSCoSS configuration (version 1.0).",
             "environment": {

diff --git a/examples/workflow/qm/jazzy.json b/examples/workflow/qm/jazzy.json
@@ -1,7 +1,7 @@
 {
   "workflow": {
     "header": {
-      "version": "1.8.1",
+      "version": "1.9.0",
       "workflow_id": "Example using jazzy",
       "description": "Details, code base etc.: https://github.com/AstraZeneca/jazzy",
       "logging": {

diff --git a/examples/workflow/qm/kallisto.json b/examples/workflow/qm/kallisto.json
@@ -1,7 +1,7 @@
 {
   "workflow": {
     "header": {
-      "version": "1.8.1",
+      "version": "1.9.0",
       "workflow_id": "Example using kallisto",
       "description": "Details, code base etc.: https://github.com/AstraZeneca/kallisto",
       "logging": {

diff --git a/examples/workflow/reinvent/ensemble_docking_reinvent.json b/examples/workflow/reinvent/ensemble_docking_reinvent.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "Docking with Glide",
             "description": "Docking a few compounds with Glide after Ligprep embedding.",
             "environment": {

diff --git a/examples/workflow/reinvent/feature_counter.json b/examples/workflow/reinvent/feature_counter.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "Feature counting",
             "description": "Feature counting - number of rings.",
             "environment": {

diff --git a/examples/workflow/reinvent/nibr_local_reinvent.json b/examples/workflow/reinvent/nibr_local_reinvent.json
@@ -1,7 +1,7 @@
 {
     "workflow": {
         "header": {
-            "version": "1.8.1",
+            "version": "1.9.0",
             "workflow_id": "NIBR",
             "description": "NIBR (local) workflow with returning results in REINVENT JSON format - no use of cloud computing such as AWS.",
             "environment": {