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Add distopia package #20804

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merged 40 commits into from
Nov 2, 2022
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5bad572
add distopia
hmacdope Oct 19, 2022
20f7efc
add deps
hmacdope Oct 19, 2022
2fd639e
add build
hmacdope Oct 19, 2022
02e4e1f
remove pip check
hmacdope Oct 19, 2022
1349682
fix lit
hmacdope Oct 19, 2022
191f711
add in cmake flags
hmacdope Oct 24, 2022
81901fa
fix spaces?
hmacdope Oct 24, 2022
682d086
try and fix lint again
hmacdope Oct 24, 2022
de7a73f
try and fix lint again
hmacdope Oct 24, 2022
c7d00ff
fix lint one last time
hmacdope Oct 24, 2022
53c4f56
update to rc3
hmacdope Oct 24, 2022
3343d1c
simplify license
hmacdope Oct 24, 2022
8803128
update to rc5
hmacdope Oct 24, 2022
5b4995e
update to rc6
hmacdope Oct 24, 2022
a3eb1a2
remove noarch
hmacdope Oct 24, 2022
d582c2c
add libstdcxx-ng to rujntime
hmacdope Oct 24, 2022
aa66c58
finally fix
hmacdope Oct 24, 2022
de88e5b
add libstdcxx-ng for linux only
hmacdope Oct 24, 2022
d980672
move back to noarch
hmacdope Oct 24, 2022
43a0c4d
add proper generator syntax
hmacdope Oct 24, 2022
f5843da
fix lint
hmacdope Oct 24, 2022
8c2edc2
update to rc8
hmacdope Oct 24, 2022
4570b9c
remove noarch
hmacdope Oct 24, 2022
39051f3
add selector for py <38
hmacdope Oct 24, 2022
434b579
remove cmake arguments from pip install
hmacdope Oct 24, 2022
fb5810a
remove python versions
hmacdope Oct 24, 2022
c053bad
move to 0.1.0 finally
hmacdope Oct 24, 2022
79b86c4
try and fix overlinking
hmacdope Oct 30, 2022
1a634e0
fix the python syntax
hmacdope Oct 30, 2022
e2efebb
move back to normal package
hmacdope Oct 30, 2022
1d21434
Apply suggestions from code review
hmacdope Oct 31, 2022
35ac39b
add c compiler
hmacdope Oct 31, 2022
de2e1f8
add deps to requires
hmacdope Oct 31, 2022
0faf917
add a bunch of stuff to run
hmacdope Oct 31, 2022
ca56856
Merge remote-tracking branch 'upstream/main' into add_distopia
hmacdope Oct 31, 2022
1fc85cf
patch out runtime deps
hmacdope Oct 31, 2022
36da183
remove multitaper
hmacdope Oct 31, 2022
9ff071f
update version to 0.1.1
hmacdope Oct 31, 2022
4faaa34
Revert "remove multitaper"
hmacdope Oct 31, 2022
a9c08af
add right versioneer to meta.yaml
hmacdope Oct 31, 2022
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61 changes: 61 additions & 0 deletions recipes/distopia/meta.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,61 @@
{% set name = "distopia" %}
{% set version = "0.1.1" %}

package:
name: {{ name|lower }}
version: {{ version }}

source:
url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/distopia-{{ version }}.tar.gz
sha256: 347bb33b09c3f62c058fe29a48efeaa6fe93870fe2a02447c05fb2d700d5548c

build:
script: "{{ PYTHON }} -m pip install . -vv"
number: 0

requirements:
build:
- {{ compiler('cxx') }}
- {{ compiler('c') }}
- cmake
host:
- python
- pip
- numpy
- scikit-build
- cython
- versioneer >=0.26
run:
- python
- {{ pin_compatible('numpy') }}

test:
imports:
- distopia
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requires:
- pip
commands:
- pip check

about:
home: https://github.com/MDAnalysis/distopia
summary: Fast distance calculations using explicitly vectorised SIMD
description: |
Distopia is a package to rapidly calculate distances under periodic boundary conditions.
Explicit SIMD vectorisation allows awesome speedups over autovectorised code.
The distopia package consists of consists of the python layer (distopia)
and a C++ library (libdistopia) that does the heavy lifting.

license: MIT
license_file:
- LICENSE.txt


doc_url: https://www.mdanalysis.org/distopia/
dev_url: https://github.com/MDAnalysis/distopia

extra:
recipe-maintainers:
- hmacdope
- richardjgowers
- orbeckst