From 5a9801323b4a119c27779d29ca83e629909c8666 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Thu, 25 Feb 2021 16:41:46 +0100 Subject: [PATCH 1/2] adding easyconfigs: MDTraj-1.9.5-foss-2020b.eb, MDTraj-1.9.5-intel-2020b.eb --- .../m/MDTraj/MDTraj-1.9.5-foss-2020b.eb | 45 +++++++++++++++++++ .../m/MDTraj/MDTraj-1.9.5-intel-2020b.eb | 45 +++++++++++++++++++ 2 files changed, 90 insertions(+) create mode 100644 easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb create mode 100644 easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb new file mode 100644 index 00000000000..b446a9bc9c6 --- /dev/null +++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb @@ -0,0 +1,45 @@ +# Updated: Pavel Grochal (INUITS) + +easyblock = 'PythonBundle' + +name = 'MDTraj' +version = '1.9.5' + +homepage = 'http://mdtraj.org' +description = "Read, write and analyze MD trajectories with only a few lines of Python code." + +toolchain = {'name': 'foss', 'version': '2020b'} +toolchainopts = {'openmp': True} + +dependencies = [ + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), + ('zlib', '1.2.11'), +] + +use_pip = True +exts_default_options = {'source_urls': [PYPI_SOURCE]} + +exts_list = [ + ('astor', '0.8.1', { + 'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'], + }), + ('pymbar', '3.0.5', { + 'checksums': ['b079a7d0b9fbc8a92850277b664bb582991ef5ac399b3607e695569148f6c784'], + }), + # must be astunparse < 1.6.3 with Python 3.8, see https://github.com/mdtraj/mdtraj/pull/1621 + ('astunparse', '1.6.2', { + 'checksums': ['dab3e426715373fd76cd08bb1abe64b550f5aa494cf1e32384f26fd60961eb67'], + }), + ('mdtraj', version, { + 'checksums': ['f22c28c9dd51aa0f8692078dd3c2c7a338a7ca27cbd9aaeb669a60361e95adc4'], + }), +] + +# The unit tests of MDTraj are a pain to get to work: they require +# a massive number of extra dependencies. See +# https://github.com/mdtraj/mdtraj/blob/master/devtools/conda-recipe/meta.yaml + +sanity_pip_check = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb new file mode 100644 index 00000000000..f348c27f1fd --- /dev/null +++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb @@ -0,0 +1,45 @@ +# Updated: Pavel Grochal (INUITS) + +easyblock = 'PythonBundle' + +name = 'MDTraj' +version = '1.9.5' + +homepage = 'http://mdtraj.org' +description = "Read, write and analyze MD trajectories with only a few lines of Python code." + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'openmp': True} + +dependencies = [ + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), + ('zlib', '1.2.11'), +] + +use_pip = True +exts_default_options = {'source_urls': [PYPI_SOURCE]} + +exts_list = [ + ('astor', '0.8.1', { + 'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'], + }), + ('pymbar', '3.0.5', { + 'checksums': ['b079a7d0b9fbc8a92850277b664bb582991ef5ac399b3607e695569148f6c784'], + }), + # must be astunparse < 1.6.3 with Python 3.8, see https://github.com/mdtraj/mdtraj/pull/1621 + ('astunparse', '1.6.2', { + 'checksums': ['dab3e426715373fd76cd08bb1abe64b550f5aa494cf1e32384f26fd60961eb67'], + }), + ('mdtraj', version, { + 'checksums': ['f22c28c9dd51aa0f8692078dd3c2c7a338a7ca27cbd9aaeb669a60361e95adc4'], + }), +] + +# The unit tests of MDTraj are a pain to get to work: they require +# a massive number of extra dependencies. See +# https://github.com/mdtraj/mdtraj/blob/master/devtools/conda-recipe/meta.yaml + +sanity_pip_check = True + +moduleclass = 'chem' From ee98176672ca3a2a3e903a75832c7ad16f1c3838 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Thu, 25 Feb 2021 16:55:51 +0100 Subject: [PATCH 2/2] use https for MDTraj homepage --- easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb | 2 +- easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb index b446a9bc9c6..279267dba99 100644 --- a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb +++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb @@ -5,7 +5,7 @@ easyblock = 'PythonBundle' name = 'MDTraj' version = '1.9.5' -homepage = 'http://mdtraj.org' +homepage = 'https://mdtraj.org' description = "Read, write and analyze MD trajectories with only a few lines of Python code." toolchain = {'name': 'foss', 'version': '2020b'} diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb index f348c27f1fd..ee699634284 100644 --- a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb +++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb @@ -5,7 +5,7 @@ easyblock = 'PythonBundle' name = 'MDTraj' version = '1.9.5' -homepage = 'http://mdtraj.org' +homepage = 'https://mdtraj.org' description = "Read, write and analyze MD trajectories with only a few lines of Python code." toolchain = {'name': 'intel', 'version': '2020b'}