clean up yaml file
@@ -9,71 +9,46 @@ source:
url: https://github.com/Gallicchio-Lab/{{ name }}/archive/refs/tags/v{{ version }}.tar.gz
sha256: cf7975639c285ed0fab441c2ac36e3cbf6e499256a708240d4acfeb562939bae
-build:
- number: 1
- skip: true # [win or osx or (linux64 and cuda_compiler_version == "None")]
-
-requirements:
- build:
- - openmm
- - {{ compiler('c') }}
- - {{ compiler('cxx') }}
- - {{ compiler('cuda') }} # [linux]
- - cmake
-
- host:
- - openmm
- - python
- - pip
- - fftw
- - swig
- - pthread-stubs
- - lxml
- #- {{ pin_compatible('numpy') }}
- - cython
- # needed for Python wrappers
-
-
build:
number: 0
skip: true # [win or osx or ( linux64 and cuda_compiler_version in (undefined, 'None') ) ]
requirements:
build:
+ - python
+ - cython
+ - numpy
+ - swig
- openmm
- {{ compiler('c') }}
- {{ compiler('cxx') }}
- {{ compiler('cuda') }} # [linux]
- cmake
+ - doxygen
host:
- - openmm
- python
- - pip
+ - openmm
- fftw
- swig
- pthread-stubs
- lxml
- #- {{ pin_compatible('numpy') }}
+ - numpy
- cython
- # needed for Python wrappers
- - doxygen 1.8.14
# OpenCL ICD
- ocl-icd # [linux]
- - khronos-opencl-icd-loader # [osx or win]
+ - khronos-opencl-icd-loader # [win or (osx and opencl_impl == 'khronos')]
run:
- python
- - fftw
- openmm
- #- {{ pin_compatible('numpy') }}
- - swig
- - pthread-stubs
+ - fftw
+ - numpy
# OpenCL ICD
- - khronos-opencl-icd-loader # [osx or win]
- - ocl_icd_wrapper_apple # [osx]
- ocl-icd # [linux]
- ocl-icd-system # [linux]
+ - khronos-opencl-icd-loader # [win or (osx and opencl_impl == 'khronos')]
+ - ocl_icd_wrapper_apple # [osx and opencl_impl == 'khronos']
test:
requires:
@@ -94,9 +69,11 @@ about:
license_family: LGPL
license_file:
- LICENSE
- summary: Alchemical Transfer Method OpenMM Plugin
+ summary: The Alchemical Transfer Method Plugin for OpenMM
description: |
- This plugin implements the Alchemical Transfer Potential (ATM) for absolute and relative binding free energy calculations in OpenMM, a high performance toolkit for molecular simulation.
+ This plugin implements the Alchemical Transfer Potential (ATM) for the calculation
+ of absolute and relative binding free energy calculations of molecular complexes
+ in OpenMM, a high performance toolkit for molecular simulation.
doc_url: https://github.com/Gallicchio-Lab/async_re-openmm/tree/master/examples
dev_url: https://github.com/Gallicchio-Lab/openmm-atmmetaforce-plugin.git
