 Massimiliano Culpo
					Massimiliano Culpo
				
			
				
					committed by
					
						 Todd Gamblin
						Todd Gamblin
					
				
			
			
				
	
			
			
			 Todd Gamblin
						Todd Gamblin
					
				
			
						parent
						
							d7b624457f
						
					
				
				
					commit
					b27e78cd78
				
			| @@ -23,6 +23,7 @@ | ||||
| # Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA | ||||
| ############################################################################## | ||||
| import argparse | ||||
| import copy | ||||
| import os | ||||
| import string | ||||
| import sys | ||||
| @@ -30,10 +31,11 @@ | ||||
| import llnl.util.tty as tty | ||||
| import spack | ||||
| import spack.cmd | ||||
| import spack.cmd.install as install | ||||
| from llnl.util.filesystem import set_executable | ||||
| from spack import which | ||||
| from spack.cmd.edit import edit_package | ||||
| from spack.stage import DIYStage | ||||
| from llnl.util.filesystem import set_executable | ||||
|  | ||||
| description = "Create a configuration script and module, but don't build." | ||||
|  | ||||
| @@ -163,4 +165,26 @@ def setup(self, args): | ||||
|         # TODO: make this an argument, not a global. | ||||
|         spack.do_checksum = False | ||||
|  | ||||
|         # Install dependencies if requested to do so | ||||
|         if not args.ignore_deps: | ||||
|             parser = argparse.ArgumentParser() | ||||
|             install.setup_parser(parser) | ||||
|             inst_args = copy.deepcopy(args) | ||||
|             inst_args = parser.parse_args( | ||||
|                 ['--only=dependencies'] + args.spec, | ||||
|                 namespace=inst_args | ||||
|             ) | ||||
|             install.install(parser, inst_args) | ||||
|         # Generate spconfig.py | ||||
|         tty.msg( | ||||
|             'Generating spconfig.py [{0}]'.format(package.spec.cshort_spec) | ||||
|         ) | ||||
|         write_spconfig(package) | ||||
|         # Install this package to register it in the DB and permit | ||||
|         # module file regeneration | ||||
|         inst_args = copy.deepcopy(args) | ||||
|         inst_args = parser.parse_args( | ||||
|             ['--only=package', '--fake'] + args.spec, | ||||
|             namespace=inst_args | ||||
|         ) | ||||
|         install.install(parser, inst_args) | ||||
|   | ||||
| @@ -25,7 +25,7 @@ | ||||
| from spack import * | ||||
|  | ||||
|  | ||||
| class Gromacs(Package): | ||||
| class Gromacs(CMakePackage): | ||||
|     """GROMACS (GROningen MAchine for Chemical Simulations) is a molecular | ||||
|     dynamics package primarily designed for simulations of proteins, lipids | ||||
|     and nucleic acids. It was originally developed in the Biophysical | ||||
| @@ -64,28 +64,22 @@ def patch(self): | ||||
|         if '+plumed' in self.spec: | ||||
|             self.spec['plumed'].package.apply_patch(self) | ||||
|  | ||||
|     def install(self, spec, prefix): | ||||
|     def cmake_args(self): | ||||
|  | ||||
|         options = [] | ||||
|  | ||||
|         if '+mpi' in spec: | ||||
|         if '+mpi' in self.spec: | ||||
|             options.append('-DGMX_MPI:BOOL=ON') | ||||
|  | ||||
|         if '+double' in spec: | ||||
|         if '+double' in self.spec: | ||||
|             options.append('-DGMX_DOUBLE:BOOL=ON') | ||||
|  | ||||
|         if '~shared' in spec: | ||||
|         if '~shared' in self.spec: | ||||
|             options.append('-DBUILD_SHARED_LIBS:BOOL=OFF') | ||||
|  | ||||
|         if '+debug' in spec: | ||||
|         if '+debug' in self.spec: | ||||
|             options.append('-DCMAKE_BUILD_TYPE:STRING=Debug') | ||||
|         else: | ||||
|             options.append('-DCMAKE_BUILD_TYPE:STRING=Release') | ||||
|  | ||||
|         options.extend(std_cmake_args) | ||||
|  | ||||
|         with working_dir('spack-build', create=True): | ||||
|  | ||||
|             cmake('..', *options) | ||||
|             make() | ||||
|             make('install') | ||||
|         return options | ||||
|   | ||||
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