added runtime dependence on plumed + some small cleanup
{% set name = "py-plumed" %}
{% set version = "2.5.1" %}
+{% set sha256 = "de309980dcfd6f6e0e70e138856f4bd9eb4d8a513906a5e6389f18a5af7f2eba" %}
package:
name: {{ name|lower }}
@@ -7,7 +8,7 @@ package:
source:
url: https://github.com/plumed/plumed2/archive/v{{ version }}.tar.gz
- sha256: de309980dcfd6f6e0e70e138856f4bd9eb4d8a513906a5e6389f18a5af7f2eba
+ sha256: {{ sha256 }}
build:
number: 0
@@ -22,11 +23,10 @@ requirements:
- pip
- cython
run:
+ - plumed
- python
test:
- requires:
- - plumed
imports:
- plumed
commands:
@@ -42,7 +42,7 @@ about:
PLUMED is an open source library for free energy calculations in
molecular systems which works together with some of the most
popular molecular dynamics engines.
- doc_url: https://www.plumed.org/doc-v{{ version.split('.')[0] }}.{{ version.split('.')[1] }}/user-doc/html/index.html
+ doc_url: https://www.plumed.org/doc
dev_url: https://github.com/plumed/plumed2
extra:
