From c179097d34d7c5a9c1357ed9e656f184e3cd5aef Mon Sep 17 00:00:00 2001
From: cfmin <1163105507@qq.com>
Date: Tue, 22 Apr 2025 15:41:56 +0800
Subject: [PATCH] Add templates app modeller-10.6

---
 .../10.6/modeller.arm.bisheng.hmpi.config     | 53 +++++++++++++++++++
 1 file changed, 53 insertions(+)
 create mode 100644 templates/modeller/10.6/modeller.arm.bisheng.hmpi.config

diff --git a/templates/modeller/10.6/modeller.arm.bisheng.hmpi.config b/templates/modeller/10.6/modeller.arm.bisheng.hmpi.config
new file mode 100644
index 0000000..b52cdb8
--- /dev/null
+++ b/templates/modeller/10.6/modeller.arm.bisheng.hmpi.config
@@ -0,0 +1,53 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+modeller/10.6 https://salilab.org/modeller/10.6/modeller-10.6.tar.gz
+soap_protein_od.hdf5/modeller>9.13  https://salilab.org/SOAP/soap_protein_od.hdf5
+
+[DEPENDENCY]
+module purge
+module use ./software/modulefiles
+./jarvis -install bisheng/4.1.0 com
+module load bisheng/4.1.0
+./jarvis -install hmpi/2.4.2 bisheng
+module load hmpi/2.4.2
+./jarvis -install hdf5/1.10.7/clang bisheng+mpi
+module load hdf5-clang/1.10.7
+tar -zxvf ${JARVIS_DOWNLOAD}/modeller-10.6.tar.gz -C ${JARVIS_TMP_DOWNLOAD}
+mkdir -p ${JARVIS_ROOT}/software/app/modeller
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng/4.1.0
+module load hmpi/2.4.2
+module load hdf5-clang/1.10.7
+export PATH=${JARVIS_ROOT}/software/app/modeller/bin:$PATH
+
+[APP]
+app_name = modeller
+build_dir = ${JARVIS_TMP_DOWNLOAD}/modeller-10.6/
+binary_dir = 
+case_dir = ${JARVIS_ROOT}/software/app/modeller/examples/
+
+[BUILD]
+./Install <<EOF
+5
+${JARVIS_ROOT}/software/app/modeller
+\n
+\n
+\n
+\n
+EOF
+cp -ar ${JARVIS_DOWNLOAD}/soap_protein_od.hdf5 ${JARVIS_ROOT}/software/app/modeller/modlib/
+
+echo -e '\033[0;31mPlease https://salilab.org/modeller/ register,to obtain and modify the MODELLER license key!\033[0m'
+#sed -i "/^license/c\license = 'license key'" ${JARVIS_ROOT}/software/app/modeller/modlib/modeller/config.py
+
+[CLEAN]
+
+[RUN]
+run = 
+binary = ./run_tests
+nodes = 1
-- 
Gitee