Merge pull request #13361 from robert-mijakovic/20210707105639_new_pr…

…_freud-analysis262

{vis}[foss/2021a] freud-analysis v2.6.2 w/ Python 3.9.5

easybuild/easyconfigs/f/freud-analysis/freud-analysis-2.6.2-foss-2021a.eb

@@ -0,0 +1,46 @@
+##
+# Author: Robert Mijakovic <[email protected]>
+##
+easyblock = 'PythonBundle'
+
+name = 'freud-analysis'
+version = '2.6.2'
+
+homepage = 'https://github.com/glotzerlab/freud'
+description = """The freud Python library provides a simple, flexible, powerful set of tools for analyzing trajectories
+obtained from molecular dynamics or Monte Carlo simulations. High performance, parallelized C++ is used to compute
+standard tools such as radial distribution functions, correlation functions, order parameters, and clusters, as well as
+original analysis methods including potentials of mean force and torque (PMFTs) and local environment matching. The
+freud library supports many input formats and outputs NumPy arrays, enabling integration with the scientific Python
+ecosystem for many typical materials science workflows."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+builddependencies = [
+ ('pkg-config', '0.29.2'),
+ ('CMake', '3.20.1'),
+ ('scikit-build', '0.11.1'),
+]
+
+dependencies = [
+ ('Python', '3.9.5'),
+ ('SciPy-bundle', '2021.05'),
+ ('tbb', '2020.3'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+ ('rowan', '1.3.0.post1', {
+ 'source_urls': ['https://pypi.python.org/packages/source/r/rowan'],
+ 'checksums': ['8f1d0e3279f80c6ae1ee68a90955301853b5586f64e42ba4c27d85504d525e4f'],
+ }),
+ (name, version, {
+ 'modulename': 'freud',
+ 'source_urls': ['https://pypi.python.org/packages/source/f/freud-analysis'],
+ 'checksums': ['1cc1b95a8a386e0ac7162246b42be800cfdaf335684a614aae02841aa4df6614'],
+ }),
+]
+
+moduleclass = 'vis'