From 0798f04d7599a3d4f10eb73ac88f40a6365e4f1e Mon Sep 17 00:00:00 2001
From: Josh D Littlefair <j.d.littlefair7@gmail.com>
Date: Tue, 26 Nov 2024 14:32:14 +0000
Subject: [PATCH] =?UTF-8?q?Bump=20version:=201.1.0=20=E2=86=92=201.1.1?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 .bumpversion.cfg         | 2 +-
 .github/workflows/ci.yml | 4 ++--
 conf/base.config         | 8 ++++----
 containers/Dockerfile    | 2 +-
 readme.md                | 2 +-
 5 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/.bumpversion.cfg b/.bumpversion.cfg
index a62c088..62bbb58 100644
--- a/.bumpversion.cfg
+++ b/.bumpversion.cfg
@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 1.1.0
+current_version = 1.1.1
 commit = True
 tag = True
 
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 8ca7c45..af9712a 100644
--- a/.github/workflows/ci.yml
+++ b/.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/gh-action-setup-nextflow@v0.2.0
       - 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
\ No newline at end of file
+          tags: ghcr.io/${{ github.repository }}:1.1.1, ghcr.io/${{ github.repository }}:latest
\ No newline at end of file
diff --git a/conf/base.config b/conf/base.config
index f06ffda..9c3c50d 100644
--- a/conf/base.config
+++ b/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"
         }
     }
 }
diff --git a/containers/Dockerfile b/containers/Dockerfile
index f0d188e..c535767 100644
--- a/containers/Dockerfile
+++ b/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}` && \
diff --git a/readme.md b/readme.md
index 831ab91..6db646d 100644
--- a/readme.md
+++ b/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