From 8a57f451e38fa56f0ada909280eba1c25b61c745 Mon Sep 17 00:00:00 2001 From: Pavel Tomanek Date: Thu, 18 Jul 2024 10:24:23 +0200 Subject: [PATCH 1/2] adding easyconfigs: SingleM-0.16.0-foss-2023a.eb, smafa-0.8.0-GCC-12.3.0.eb, psycopg-3.2.1-GCCcore-12.3.0.eb, CD-HIT-4.8.1-GCC-12.3.0.eb --- .../c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb | 38 +++ .../p/psycopg/psycopg-3.2.1-GCCcore-12.3.0.eb | 26 ++ .../s/SingleM/SingleM-0.16.0-foss-2023a.eb | 107 ++++++++ .../s/smafa/smafa-0.8.0-GCC-12.3.0.eb | 235 ++++++++++++++++++ 4 files changed, 406 insertions(+) create mode 100644 easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb create mode 100644 easybuild/easyconfigs/p/psycopg/psycopg-3.2.1-GCCcore-12.3.0.eb create mode 100644 easybuild/easyconfigs/s/SingleM/SingleM-0.16.0-foss-2023a.eb create mode 100644 easybuild/easyconfigs/s/smafa/smafa-0.8.0-GCC-12.3.0.eb diff --git a/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb b/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb new file mode 100644 index 00000000000..c4cacfb04bf --- /dev/null +++ b/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb @@ -0,0 +1,38 @@ +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# Updated by: Thomas Eylenbosch(Gluo N.V.), Pavel Tománek (Inuits) + +easyblock = 'MakeCp' + +name = 'CD-HIT' +version = '4.8.1' + +homepage = 'http://weizhongli-lab.org/cd-hit/' +description = """ CD-HIT is a very widely used program for clustering and + comparing protein or nucleotide sequences.""" + +toolchain = {'name': 'GCC', 'version': '12.3.0'} +toolchainopts = {'openmp': True} + +source_urls = ['https://github.com/weizhongli/cdhit/releases/download/V%(version)s/'] +sources = ['%(namelower)s-v%(version)s-2019-0228.tar.gz'] +checksums = ['26172dba3040d1ae5c73ff0ac6c3be8c8e60cc49fc7379e434cdf9cb1e7415de'] + +dependencies = [ + ('Perl', '5.36.1'), + ('zlib', '1.2.13'), +] + +buildopts = ' CC="$CXX" CCFLAGS="$CPPFLAGS $CXXFLAGS"' + +local_list_of_executables = ['cd-hit', 'cd-hit-est', 'cd-hit-2d', 'cd-hit-est-2d', 'cd-hit-div', 'cd-hit-454'] + +files_to_copy = [(local_list_of_executables, 'bin'), (['*.pl'], 'bin'), 'README', 'doc', 'license.txt'] + +fix_perl_shebang_for = ['bin/*.pl'] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in local_list_of_executables], + 'dirs': [], +} + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/p/psycopg/psycopg-3.2.1-GCCcore-12.3.0.eb b/easybuild/easyconfigs/p/psycopg/psycopg-3.2.1-GCCcore-12.3.0.eb new file mode 100644 index 00000000000..5c0aab8a54e --- /dev/null +++ b/easybuild/easyconfigs/p/psycopg/psycopg-3.2.1-GCCcore-12.3.0.eb @@ -0,0 +1,26 @@ +easyblock = 'PythonBundle' + +name = 'psycopg' +version = '3.2.1' + +homepage = 'https://psycopg.org/' +description = "Psycopg is the most popular PostgreSQL adapter for the Python programming language." + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} + +builddependencies = [('binutils', '2.40')] +dependencies = [ + ('Python', '3.11.3'), + ('PostgreSQL', '16.1'), +] + +exts_list = [ + (name, version, { + 'checksums': ['dc8da6dc8729dacacda3cc2f17d2c9397a70a66cf0d2b69c91065d60d5f00cb7'], + }), +] + +use_pip = True +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/easybuild/easyconfigs/s/SingleM/SingleM-0.16.0-foss-2023a.eb b/easybuild/easyconfigs/s/SingleM/SingleM-0.16.0-foss-2023a.eb new file mode 100644 index 00000000000..25fc18b7c63 --- /dev/null +++ b/easybuild/easyconfigs/s/SingleM/SingleM-0.16.0-foss-2023a.eb @@ -0,0 +1,107 @@ +easyblock = 'PythonBundle' + +name = 'SingleM' +version = '0.16.0' + +homepage = 'https://github.com/wwood/singlem' +description = """SingleM is a tool for profiling shotgun metagenomes. +It has a particular strength in detecting microbial lineages which are not in reference databases. +The method it uses also makes it suitable for some related tasks, such as assessing eukaryotic contamination, +finding bias in genome recovery, computing ecological diversity metrics, and lineage-targeted MAG recovery.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +builddependencies = [('hatchling', '1.18.0')] +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('SciPy-bundle', '2023.07'), + ('Biopython', '1.83'), + ('polars', '0.20.2'), + ('tqdm', '4.66.1'), + ('Arrow', '14.0.1'), + ('DIAMOND', '2.1.8'), + ('HMMER', '3.4'), + ('MAFFT', '7.520', '-with-extensions'), + ('OrfM', '0.7.1'), + ('mfqe', '0.5.0'), + ('KronaTools', '2.8.1'), + ('pplacer', '1.1.alpha19', '', SYSTEM), + ('SRA-Toolkit', '3.0.10'), + ('Seqmagick', '0.8.6'), + ('ExpressBetaDiversity', '1.0.10'), + ('FastTree', '2.1.11'), + ('SQLAlchemy', '2.0.25'), + ('CD-HIT', '4.8.1'), + ('smafa', '0.8.0'), + ('prodigal', '2.6.3'), + ('biom-format', '2.1.15'), + ('DendroPy', '4.6.1'), + ('PyYAML', '6.0'), + ('psycopg', '3.2.1'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('psycopg2-binary', '2.9.9', { + 'modulename': 'psycopg2', + 'checksums': ['7f01846810177d829c7692f1f5ada8096762d9172af1b1a28d4ab5b77c923c1c'], + }), + ('sqlparse', '0.5.1', { + 'checksums': ['bb6b4df465655ef332548e24f08e205afc81b9ab86cb1c45657a7ff173a3a00e'], + }), + ('sorted_nearest', '0.0.39', { + 'checksums': ['16a51d5db87ae226b47ace43c176bb672477a1b7ba8052ea9291a6356c9c69b1'], + }), + ('ncls', '0.0.68', { + 'checksums': ['81aaa5abb123bb21797ed2f8ef921e20222db14a3ecbc61ccf447532f2b7ba93'], + }), + ('natsort', '8.4.0', { + 'checksums': ['45312c4a0e5507593da193dedd04abb1469253b601ecaf63445ad80f0a1ea581'], + }), + ('argparse-manpage-birdtools', '1.7.0', { + 'modulename': 'build_manpages', + 'checksums': ['20eae3079a4a2dbe1a7557ef7276a4d8e5a44c7c4223afb50f4f1d0ae0e7d103'], + }), + ('taxtastic', '0.10.0', { + 'checksums': ['32db30aa2e499fbae913b991cd087fa69684ac4ff934b957c30b6085866f1748'], + }), + ('zenodo_backpack', '0.3.1', { + 'checksums': ['dc91f3c427f976465789746e94736abfa536cf42dc2e49b6d6067382a9a39b26'], + }), + ('bird_tool_utils', '0.4.1', { + 'checksums': ['6fe80f9608626427e8d382c5341c24088d61f17336fb6ce834d40aa4577499b5'], + }), + ('fastalite', '0.4.1', { + 'checksums': ['e85413ee22bdb3fe0f73f5226771cf71eb33074ccdf8bbefff3a1bc6242de37c'], + }), + ('squarify', '0.4.3', { + 'checksums': ['54091f6ad175f7f201f8934574e647ce1b50dedc478c5fd968688eb7d7469f95'], + }), + ('pyranges', '0.0.129', { + 'checksums': ['bee83b4fad0062be9586668c6b0fc4270d5e761951975e018202993680071fb3'], + }), + ('extern', '0.4.1', { + 'checksums': ['0ff01adc2ad423f3d1e31641024b3974569fb0127b4d925bc6bed1cb86b6b1e4'], + }), + ('graftm', '0.15.1', { + 'checksums': ['80d828c311d2d6067977cfad5b6bac7cbc5d223ef8ab770d676b39bf2bc75163'], + }), + ('singlem', version, { + 'checksums': ['64e43a6a40795d68ff5aed7dfff9a94532b862f25a28c27de7d588d64a8c7f79'], + }), +] + +sanity_check_paths = { + 'files': ['bin/graftM', 'bin/singlem'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = [ + "graftM --help", + "singlem --help", +] + +moduleclass = 'bio' diff --git a/easybuild/easyconfigs/s/smafa/smafa-0.8.0-GCC-12.3.0.eb b/easybuild/easyconfigs/s/smafa/smafa-0.8.0-GCC-12.3.0.eb new file mode 100644 index 00000000000..342d27e7548 --- /dev/null +++ b/easybuild/easyconfigs/s/smafa/smafa-0.8.0-GCC-12.3.0.eb @@ -0,0 +1,235 @@ +easyblock = 'Cargo' + +name = 'smafa' +version = '0.8.0' + +homepage = 'https://github.com/wwood/smafa' +description = 'Biological sequence aligner for pre-aligned sequences.' + +toolchain = {'name': 'GCC', 'version': '12.3.0'} + +source_urls = ['https://github.com/wwood/smafa/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = [ + {'v0.8.0.tar.gz': '6f103ecd5cdf36fb61572a757732eeb07e905c61b497fa247c1a8397ee775c2d'}, + {'addr2line-0.22.0.tar.gz': '6e4503c46a5c0c7844e948c9a4d6acd9f50cccb4de1c48eb9e291ea17470c678'}, + {'adler-1.0.2.tar.gz': 'f26201604c87b1e01bd3d98f8d5d9a8fcbb815e8cedb41ffccbeb4bf593a35fe'}, + {'aho-corasick-1.1.3.tar.gz': 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'282be5f36a8ce781fad8c8ae18fa3f9beff57ec1b52cb3de0789201425d9a33d'}, + {'windows-targets-0.52.6.tar.gz': '9b724f72796e036ab90c1021d4780d4d3d648aca59e491e6b98e725b84e99973'}, + {'windows_aarch64_gnullvm-0.52.6.tar.gz': '32a4622180e7a0ec044bb555404c800bc9fd9ec262ec147edd5989ccd0c02cd3'}, + {'windows_aarch64_msvc-0.52.6.tar.gz': '09ec2a7bb152e2252b53fa7803150007879548bc709c039df7627cabbd05d469'}, + {'windows_i686_gnu-0.52.6.tar.gz': '8e9b5ad5ab802e97eb8e295ac6720e509ee4c243f69d781394014ebfe8bbfa0b'}, + {'windows_i686_gnullvm-0.52.6.tar.gz': '0eee52d38c090b3caa76c563b86c3a4bd71ef1a819287c19d586d7334ae8ed66'}, + {'windows_i686_msvc-0.52.6.tar.gz': '240948bc05c5e7c6dabba28bf89d89ffce3e303022809e73deaefe4f6ec56c66'}, + {'windows_x86_64_gnu-0.52.6.tar.gz': '147a5c80aabfbf0c7d901cb5895d1de30ef2907eb21fbbab29ca94c5b08b1a78'}, + {'windows_x86_64_gnullvm-0.52.6.tar.gz': '24d5b23dc417412679681396f2b49f3de8c1473deb516bd34410872eff51ed0d'}, + {'windows_x86_64_msvc-0.52.6.tar.gz': '589f6da84c646204747d1270a2a5661ea66ed1cced2631d546fdfb155959f9ec'}, + {'xz2-0.1.7.tar.gz': '388c44dc09d76f1536602ead6d325eb532f5c122f17782bd57fb47baeeb767e2'}, +] + +builddependencies = [ + ('Rust', '1.75.0'), +] + +sanity_check_paths = { + 'files': ['bin/%(namelower)s'], + 'dirs': [], +} + +sanity_check_commands = ["%(namelower)s --help"] + +crates = [ + ('addr2line', '0.22.0'), + ('adler', '1.0.2'), + ('aho-corasick', '1.1.3'), + ('anstream', '0.6.14'), + ('anstyle', '1.0.7'), + ('anstyle-parse', '0.2.4'), + ('anstyle-query', '1.1.0'), + ('anstyle-wincon', '3.0.3'), + ('assert_cli', '0.6.3'), + ('atomic-polyfill', '1.0.3'), + ('autocfg', '1.3.0'), + ('backtrace', '0.3.73'), + ('bird_tool_utils', '0.4.1'), + ('bird_tool_utils-man', '0.4.0'), + ('bitflags', '2.6.0'), + ('buffer-redux', '1.0.1'), + ('bytecount', '0.6.8'), + ('byteorder', '1.5.0'), + ('bzip2', '0.4.4'), + ('bzip2-sys', '0.1.11+1.0.8'), + ('cargo-husky', '1.5.0'), + ('cc', '1.1.5'), + ('cfg-if', '1.0.0'), + ('clap', '4.5.9'), + ('clap_builder', '4.5.9'), + ('clap_lex', '0.7.1'), + ('cobs', '0.2.3'), + ('colorchoice', '1.0.1'), + ('colored', '1.9.4'), + ('crc32fast', '1.4.2'), + ('critical-section', '1.1.2'), + ('difference', '2.0.0'), + ('embedded-io', '0.4.0'), + ('env_logger', '0.10.2'), + ('environment', '0.1.1'), + ('errno', '0.3.9'), + ('failure', '0.1.8'), + ('failure_derive', '0.1.8'), + ('fastrand', '2.1.0'), + ('flate2', '1.0.30'), + ('gimli', '0.29.0'), + ('hash32', '0.2.1'), + ('heapless', '0.7.17'), + ('hermit-abi', '0.3.9'), + ('humantime', '2.1.0'), + ('is-terminal', '0.4.12'), + ('is_terminal_polyfill', '1.70.0'), + ('itoa', '1.0.11'), + ('lazy_static', '1.5.0'), + ('libc', '0.2.155'), + ('linux-raw-sys', '0.4.14'), + ('lock_api', '0.4.12'), + ('log', '0.4.22'), + ('lzma-sys', '0.1.20'), + ('memchr', '2.7.4'), + ('miniz_oxide', '0.7.4'), + ('needletail', '0.5.1'), + ('object', '0.36.1'), + ('pkg-config', '0.3.30'), + ('postcard', '1.0.8'), + ('proc-macro2', '1.0.86'), + ('quote', '1.0.36'), + ('regex', '1.10.5'), + ('regex-automata', '0.4.7'), + ('regex-syntax', '0.8.4'), + ('roff', '0.1.0'), + ('rustc-demangle', '0.1.24'), + ('rustc_version', '0.4.0'), + ('rustix', '0.38.34'), + ('ryu', '1.0.18'), + ('scopeguard', '1.2.0'), + ('semver', '1.0.23'), + ('serde', '1.0.204'), + ('serde_derive', '1.0.204'), + ('serde_json', '1.0.120'), + ('spin', '0.9.8'), + ('stable_deref_trait', '1.2.0'), + ('strsim', '0.11.1'), + ('syn', '1.0.109'), + ('syn', '2.0.71'), + ('synstructure', '0.12.6'), + ('tempfile', '3.10.1'), + ('termcolor', '1.4.1'), + ('unicode-ident', '1.0.12'), + ('unicode-xid', '0.2.4'), + ('utf8parse', '0.2.2'), + ('version-compare', '0.1.1'), + ('winapi', '0.3.9'), + ('winapi-i686-pc-windows-gnu', '0.4.0'), + ('winapi-util', '0.1.8'), + ('winapi-x86_64-pc-windows-gnu', '0.4.0'), + ('windows-sys', '0.52.0'), + ('windows-targets', '0.52.6'), + ('windows_aarch64_gnullvm', '0.52.6'), + ('windows_aarch64_msvc', '0.52.6'), + ('windows_i686_gnu', '0.52.6'), + ('windows_i686_gnullvm', '0.52.6'), + ('windows_i686_msvc', '0.52.6'), + ('windows_x86_64_gnu', '0.52.6'), + ('windows_x86_64_gnullvm', '0.52.6'), + ('windows_x86_64_msvc', '0.52.6'), + ('xz2', '0.1.7'), +] + +moduleclass = 'bio' From d35df4bafbcf74893ba81e4f050942e96314f298 Mon Sep 17 00:00:00 2001 From: Pavel Tomanek Date: Tue, 20 Aug 2024 16:08:35 +0200 Subject: [PATCH 2/2] update cd-hit with sanity_check_commands --- easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb | 3 +++ 1 file changed, 3 insertions(+) diff --git a/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb b/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb index c4cacfb04bf..bd59609605c 100644 --- a/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb +++ b/easybuild/easyconfigs/c/CD-HIT/CD-HIT-4.8.1-GCC-12.3.0.eb @@ -1,4 +1,5 @@ # This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# changed toolchain and Perl version # Updated by: Thomas Eylenbosch(Gluo N.V.), Pavel Tománek (Inuits) easyblock = 'MakeCp' @@ -35,4 +36,6 @@ sanity_check_paths = { 'dirs': [], } +sanity_check_commands = ["cd-hit -h | grep 'CD-HIT version %(version)s'"] + moduleclass = 'bio'