Bump version: 1.1.0 → 1.1.1

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 1.1.0
+current_version = 1.1.1
 commit = True
 tag = True
 

.github/workflows/ci.yml

@@ -24,7 +24,7 @@ jobs:
           platforms: linux/amd64
           load: true
           push: false
-          tags: ghcr.io/${{ github.repository }}:1.1.0, ghcr.io/${{ github.repository }}:latest
+          tags: ghcr.io/${{ github.repository }}:1.1.1, ghcr.io/${{ github.repository }}:latest
       - name: 'Install Nextflow'
         uses: stracquadaniolab/[email protected]
       - name: 'Testing Nextflow pipeline with test profile'
@@ -39,4 +39,4 @@ jobs:
           file: containers/Dockerfile
           platforms: linux/amd64
           push: true
-          tags: ghcr.io/${{ github.repository }}:1.1.0, ghcr.io/${{ github.repository }}:latest
+          tags: ghcr.io/${{ github.repository }}:1.1.1, ghcr.io/${{ github.repository }}:latest

conf/base.config

@@ -2,7 +2,7 @@
 manifest {
   name = 'quickmd-nf'
   description = 'A workflow to anperform molecular dynamics (MD) simulations and analysis of proteins in solution'
-  version = '1.1.0'
+  version = '1.1.1'
   homePage = 'https://github.com/stracquadaniolab/quickmd-nf.git'
   author = 'Josh David Littlefair'
   nextflowVersion = '>=20.07.1'
@@ -47,7 +47,7 @@ profiles {
         shifter.enabled        = false
         charliecloud.enabled   = false
 
-        process.container = "ghcr.io/stracquadaniolab/quickmd-nf:1.1.0"
+        process.container = "ghcr.io/stracquadaniolab/quickmd-nf:1.1.1"
     }
 
     singularity {
@@ -58,7 +58,7 @@ profiles {
         shifter.enabled        = false
         charliecloud.enabled   = false
 
-        process.container = "docker://ghcr.io/stracquadaniolab/quickmd-nf:1.1.0"
+        process.container = "docker://ghcr.io/stracquadaniolab/quickmd-nf:1.1.1"
     }
 
     singularitynv {
@@ -97,7 +97,7 @@ profiles {
           inputfasta = "testdata/file.fasta"
           inputCsv = "testdata/tableExport-2JIEIII.csv"
           find_mut.maker.args = "--pH 7.4"
-          pdb.maker.args = "--steps 2000 --report_every 100 --init_steps 4900"
+          pdb.maker.args = "--steps 2000 --report_every 100 --init_steps 5000 --relax_steps 2000 --relax_report_every 100 --test_conditions"
         }
     }
 }

containers/Dockerfile

@@ -22,7 +22,7 @@ LABEL org.opencontainers.image.documentation="https://github.com/stracquadaniola
 LABEL org.opencontainers.image.source="https://github.com/stracquadaniolab/quickmd-nf"
 LABEL org.opencontainers.image.vendor="stracquadaniolab"
 LABEL org.opencontainers.image.authors="Josh David Littlefair"
-LABEL org.opencontainers.image.revision="v1.1.0"
+LABEL org.opencontainers.image.revision="v1.1.1"
 
 COPY --chown=micromamba:micromamba ${CONDA_FILE} /tmp
 RUN micromamba install -y -n base -f /tmp/`basename ${CONDA_FILE}` && \

readme.md

@@ -1,6 +1,6 @@
 # quickmd-nf
 
-![](https://img.shields.io/badge/current_version-1.1.0-blue)
+![](https://img.shields.io/badge/current_version-1.1.1-blue)
 ![](https://github.com/stracquadaniolab/quickmd-nf/workflows/build/badge.svg)
 ## Overview
 A workflow to anperform molecular dynamics (MD) simulations and analysis of proteins in solution