From 00c48a513aa015c7f9e4fa83ceb19f2e3129b5a1 Mon Sep 17 00:00:00 2001 From: rowanwalker96 Date: Wed, 11 Dec 2024 15:29:21 +0000 Subject: [PATCH 1/2] update mogul path to csds 2024 --- XChemExplorer_dls | 2 +- xce/lib/XChemRefine.py | 2 +- xce/lib/XChemUtils.py | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/XChemExplorer_dls b/XChemExplorer_dls index f5a9c155..888b38ed 100755 --- a/XChemExplorer_dls +++ b/XChemExplorer_dls @@ -4,7 +4,7 @@ module load buster/20240123 module load phenix/1.20 module load ccp4/7.1.018 -export BDG_TOOL_MOGUL="/dls_sw/apps/ccdc/CSD_2020/bin/mogul" +export BDG_TOOL_MOGUL="/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul" export XChemExplorer_DIR=$(readlink -e $0 | xargs dirname) export LD_PRELOAD="/usr/lib64/libfreetype.so:${LD_PRELOAD}" diff --git a/xce/lib/XChemRefine.py b/xce/lib/XChemRefine.py index 1b54d470..991c60c9 100755 --- a/xce/lib/XChemRefine.py +++ b/xce/lib/XChemRefine.py @@ -603,7 +603,7 @@ def add_validation(self, cmd, cycle, program): ) buster_report += "cd " + self.ProjectPath + "/" + self.xtalID + "\n" buster_report += ( - "export BDG_TOOL_MOGUL=/dls_sw/apps/ccdc/CSD_2020/bin/mogul\n" + "export BDG_TOOL_MOGUL=/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" ) buster_report += "buster-report -d Refine_%s\n" % cycle diff --git a/xce/lib/XChemUtils.py b/xce/lib/XChemUtils.py index c6a7ac77..fffdbfe5 100755 --- a/xce/lib/XChemUtils.py +++ b/xce/lib/XChemUtils.py @@ -86,7 +86,7 @@ def make_png( software += "module load buster/20240123\n" software += ( "export BDG_TOOL_MOGUL=" - "/dls_sw/apps/ccdc/CSD_2020/bin/mogul\n" + "/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" ) software += "export BDG_TOOL_OBABEL='none'\n" @@ -184,7 +184,7 @@ def make_png( software += "module load ccp4/7.1.018\n" software += "module load buster/20240123\n" software += ( - "export BDG_TOOL_MOGUL=/dls_sw/apps/ccdc/CSD_2020/bin/mogul\n" + "export BDG_TOOL_MOGUL=/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" ) software += "export BDG_TOOL_OBABEL='none'\n" if external_software["mogul"]: From 28f040ab9a1e85f0d6885ed647d535843b329901 Mon Sep 17 00:00:00 2001 From: rowanwalker96 Date: Mon, 6 Jan 2025 14:21:49 +0000 Subject: [PATCH 2/2] Lint --- xce/lib/XChemRefine.py | 3 ++- xce/lib/XChemUtils.py | 6 ++++-- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/xce/lib/XChemRefine.py b/xce/lib/XChemRefine.py index 991c60c9..7f3075e1 100755 --- a/xce/lib/XChemRefine.py +++ b/xce/lib/XChemRefine.py @@ -603,7 +603,8 @@ def add_validation(self, cmd, cycle, program): ) buster_report += "cd " + self.ProjectPath + "/" + self.xtalID + "\n" buster_report += ( - "export BDG_TOOL_MOGUL=/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" + "export BDG_TOOL_MOGUL=" + "/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" ) buster_report += "buster-report -d Refine_%s\n" % cycle diff --git a/xce/lib/XChemUtils.py b/xce/lib/XChemUtils.py index fffdbfe5..08bc376c 100755 --- a/xce/lib/XChemUtils.py +++ b/xce/lib/XChemUtils.py @@ -86,7 +86,8 @@ def make_png( software += "module load buster/20240123\n" software += ( "export BDG_TOOL_MOGUL=" - "/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" + "/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul" + "\n" ) software += "export BDG_TOOL_OBABEL='none'\n" @@ -184,7 +185,8 @@ def make_png( software += "module load ccp4/7.1.018\n" software += "module load buster/20240123\n" software += ( - "export BDG_TOOL_MOGUL=/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" + "export BDG_TOOL_MOGUL=" + "/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul\n" ) software += "export BDG_TOOL_OBABEL='none'\n" if external_software["mogul"]: