{bio}[GCCcore/12.2.0] AreTomo2 v1.0.0 /w CUDA 12.0.0

easybuild/easyconfigs/a/AreTomo2/AreTomo2-1.0.0-GCCcore-12.2.0-CUDA-12.0.0.eb

@@ -0,0 +1,55 @@
+# Thomas Hoffmann, EMBL Heidelberg, structures-it@embl.de, 2023/10
+easyblock = 'MakeCp'
+
+name = 'AreTomo2'
+version = '1.0.0'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://github.com/czimaginginstitute/AreTomo2'
+
+description = """AreTomo2, a multi-GPU accelerated software package that fully automates motion- 
+corrected marker-free tomographic alignment and reconstruction, now includes    
+robust GPU-accelerated CTF (Contrast Transfer Function) estimation in a single  
+package. AreTomo2 is part of our endeavor to build a fully-automated high-      
+throughput processing pipeline that enables real-time reconstruction of         
+tomograms in parallel with tomographic data collection. It strives to be fast   
+and accurate, as well as provides for easy integration into subtomogram         
+processing workflows by generating IMod compatible files containing alignment   
+and CTF parameters needed to bootstrap subtomogram averaging. AreTomo2 can also 
+be used for on-the-fly reconstruction of tomograms and CTF estimation in        
+parallel with tilt series collection, enabling real-time assessment of sample   
+quality and adjustment of collection parameters"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+toolchainopts = {'cstd': 'c++11'}
+
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+patches = ['%(name)s-%(version)s_makefile.patch']
+checksums = [
+    {'v1.0.0.tar.gz': '5518cd5d7bc13a6dbb6d9310b22c301e73a0c91dc059da403445d79ca0ff8892'},
+    {'AreTomo2-1.0.0_makefile.patch': '8595b2fc55e0b5e1bf7c077c93c09503b4e8f95123c6aaf0a5fbe44dda871c73'},
+]
+
+github_account = 'czimaginginstitute'
+
+build_cmd = 'make exe -f makefile11 CUDAHOME=$CUDA_HOME CUDACC="%(cuda_cc_cmake)s"'
+
+builddependencies = [
+    ('binutils', '2.39')
+]
+
+dependencies = [
+    ('CUDA', '12.0.0', '', SYSTEM),
+]
+
+files_to_copy = [(['%(name)s'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/%(name)s'],
+    'dirs': ['bin'],
+}
+
+sanity_check_commands = ['%(name)s -h']
+
+moduleclass = 'bio'

easybuild/easyconfigs/a/AreTomo2/AreTomo2-1.0.0_makefile.patch

@@ -0,0 +1,46 @@
+# Thomas Hoffmann, EBML Heidelberg, structures-it@embl.de, 2023/10
+# allow to inject cuda compute capabilities and cfalgs
+diff -ru AreTomo2-1.0.0/makefile11 AreTomo2-1.0.0_makefile/makefile11
+--- AreTomo2-1.0.0/makefile11	2023-10-26 19:49:07.000000000 +0200
++++ AreTomo2-1.0.0_makefile/makefile11	2023-10-30 19:00:07.212270395 +0100
+@@ -156,18 +156,21 @@
+ 	$(CUCPPS)
+ OBJS = $(patsubst %.cpp, %.o, $(SRCS))
+ #-------------------------------------
+-CC = g++ -std=c++11
+-CFLAG = -c -g -pthread -m64
++#CC = g++ -std=c++11
++CFLAG = -c -g -pthread -m64 $(CFLAGS)
+ NVCC = $(CUDAHOME)/bin/nvcc -std=c++11
+-CUFLAG = -Xptxas -dlcm=ca -O2 \
+-	-gencode arch=compute_80,code=sm_80 \
+-	-gencode arch=compute_75,code=sm_75 \
+-	-gencode arch=compute_70,code=sm_70 \
+-	-gencode arch=compute_61,code=sm_61 \
+-	-gencode arch=compute_60,code=sm_60 \
+-	-gencode arch=compute_53,code=sm_53 \
+-	-gencode arch=compute_52,code=sm_52 \
+-	-gencode arch=compute_86,code=sm_86
++SPACE= ' '
++SEMI= ;
++GENCODES = $(foreach x,$(subst $(SEMI),$(SPACE),$(CUDACC)),-gencode arch=compute_$x,code=sm_$x)
++CUFLAG = -Xptxas -dlcm=ca -O2 $(GENCODES)
++#	-gencode arch=compute_80,code=sm_80 \
++#	-gencode arch=compute_75,code=sm_75 \
++#	-gencode arch=compute_70,code=sm_70 \
++#	-gencode arch=compute_61,code=sm_61 \
++#	-gencode arch=compute_60,code=sm_60 \
++#	-gencode arch=compute_53,code=sm_53 \
++#	-gencode arch=compute_52,code=sm_52 \
++#	-gencode arch=compute_86,code=sm_86
+ #------------------------------------------
+ cuda: $(CUCPPS)
+
+@@ -183,6 +186,7 @@
+ 	-lcufft -lcudart -lcuda -lc -lm -lpthread \
+ 	-o AreTomo2
+ 	@echo AreTomo2 has been generated.
++	@echo used cuda gencodes: $(GENCODES)
+
+ %.o: %.cu
+ 	@$(NVCC) -c $(CUFLAG) -I$(PRJINC) -I$(CUPRJINC) $< -o $@