mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
1b1779e76c
new file: a/Amber/Amber-20-foss-2020b.eb new file: a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb new file: l/LAMMPS/LAMMPS-20201029-intel-2020a.eb modified: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: p/phono3py/phono3py-2.0.0-conda.eb new file: p/phonopy/phonopy-2.11.0-conda.eb deleted: a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb deleted: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb
62 lines
2.0 KiB
Plaintext
62 lines
2.0 KiB
Plaintext
name = 'Amber'
|
|
local_amber_ver = 20
|
|
local_ambertools_ver = 21
|
|
# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php
|
|
patchlevels = (3, 11) # (AmberTools, Amber)
|
|
version = '%s.%s' % (local_amber_ver, patchlevels[1])
|
|
versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0])
|
|
|
|
homepage = 'http://ambermd.org/amber.html'
|
|
description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing
|
|
molecular dynamics and structure prediction."""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2020b'}
|
|
toolchainopts = {'usempi': True, 'openmp': True}
|
|
|
|
sources = [
|
|
'%%(name)s%s.tar.bz2' % local_amber_ver,
|
|
'AmberTools%s.tar.bz2' % local_ambertools_ver,
|
|
]
|
|
patches = [
|
|
'AmberTools-20_cmake-locate-netcdf.patch',
|
|
'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
|
|
'AmberTools-20_fix_xblas_missing_make_dependency.patch',
|
|
]
|
|
checksums = [
|
|
'559d5b7b872344c268a62ebd5d33f71d', # Amber20.tar.bz2
|
|
'81bd97be0aa9d3e728f2db5f63987e04', # AmberTools21.tar.bz2
|
|
'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
|
|
'185040c79c8799d4f2d75139b7c648a1863f3484c4e1baab3470d2cf8d660b65', # AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
|
|
'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65', #AmberTools-20_fix_xblas_missing_make_dependency.patch
|
|
]
|
|
|
|
builddependencies = [
|
|
('Bison', '3.7.1'),
|
|
('CMake', '3.18.4'),
|
|
('flex', '2.6.4'),
|
|
('make', '4.3'),
|
|
]
|
|
|
|
dependencies = [
|
|
('zlib', '1.2.11'),
|
|
('bzip2', '1.0.8'),
|
|
('Python', '3.8.6'),
|
|
('SciPy-bundle', '2020.11'), # mpi4py required for MMPBSA
|
|
('Perl', '5.32.0'),
|
|
('Boost', '1.74.0'),
|
|
('libreadline', '8.0'),
|
|
('matplotlib', '3.3.3'),
|
|
('netCDF', '4.7.4'),
|
|
('netCDF-Fortran', '4.5.3'),
|
|
('PnetCDF', '1.12.2'),
|
|
('Tkinter', '3.8.6'),
|
|
('X11', '20201008'),
|
|
]
|
|
|
|
# All tests are expected to pass or be skipped
|
|
runtest = True
|
|
|
|
static = False
|
|
|
|
moduleclass = 'chem'
|