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update mogul path to CSDS 2024 #430

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merged 2 commits into from
Jan 6, 2025
Merged

update mogul path to CSDS 2024 #430

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00c48a5
update mogul path to csds 2024
rowanwalker96 Dec 11, 2024
28f040a
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rowanwalker96 Jan 6, 2025
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2 changes: 1 addition & 1 deletion XChemExplorer_dls
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Original file line number Diff line number Diff line change
Expand Up @@ -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}"

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3 changes: 2 additions & 1 deletion xce/lib/XChemRefine.py
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Expand Up @@ -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/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

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6 changes: 4 additions & 2 deletions xce/lib/XChemUtils.py
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Expand Up @@ -86,7 +86,8 @@ 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"

Expand Down Expand Up @@ -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/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"]:
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