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cp2k.py 43.6 KiB
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    fix
    easybuild committed
                custom_paths['files'].append(os.path.join('include', 'libcp2k.mod'))
            super(EB_CP2K, self).sanity_check_step(custom_paths=custom_paths)
    
        def make_module_extra(self):
            """Set up a CP2K_DATA_DIR environment variable to find CP2K provided basis sets"""
    
            txt = super(EB_CP2K, self).make_module_extra()
    
            # also define $CP2K_DATA_DIR in module,
            # even though CP2K was already configured to pick up 'data' from install dir
            # this could be useful for users to access the 'data' dir in a documented way (and it doesn't hurt)
            datadir = os.path.join(self.installdir, 'data')
            if os.path.exists(datadir):
                txt += self.module_generator.set_environment('CP2K_DATA_DIR', datadir)
    
            return txt