diff --git a/examples/cp2k_run_batch/run_calcs.sh b/examples/cp2k_run_batch/run_calcs.sh index e1a244b9..23318f20 100644 --- a/examples/cp2k_run_batch/run_calcs.sh +++ b/examples/cp2k_run_batch/run_calcs.sh @@ -3,7 +3,7 @@ for i in $(find ./production/ -mindepth 1 -type d); do cd $i - cp2k.ssmp -i in.cp2k + cp2k -i in.cp2k # within a HPC environment it my be useful to parallelize over stoichiometries. # ie. using SLURM and a seperate submit script for each subdirectory. diff --git a/examples/cp2k_run_batch/setup_reftraj.py b/examples/cp2k_run_batch/setup_reftraj.py index 083bfb7d..b003f9a2 100644 --- a/examples/cp2k_run_batch/setup_reftraj.py +++ b/examples/cp2k_run_batch/setup_reftraj.py @@ -14,8 +14,8 @@ `_ but adjusted in way to perform the quick evaluation of this example -To run this example we use a "hardcoded" ``ssmp`` version of CP2K which is available via -``cp2k.ssmp``. If you want to use another version please adjust the the names +To run this example we use a bare exe +``cp2k``. If you want to use another version please adjust the the names accordingly. """ @@ -148,7 +148,7 @@ def write_cp2k_in( IDENTFIER_CP2K_INSTALL = "PATH_TO_CP2KINSTALL" PATH_TO_CP2K_DATA = str( - Path(shutil.which("cp2k.ssmp")).parents[1] / "share/cp2k/data/" + Path(shutil.which("cp2k")).parents[1] / "share/cp2k/data/" ) cp2k_in = cp2k_in.replace(IDENTFIER_CP2K_INSTALL, PATH_TO_CP2K_DATA) @@ -318,7 +318,7 @@ def mkdir_force(*args, **kwargs) -> None: # We create a symlink to follow this requirement. try: - os.symlink(shutil.which("cp2k.ssmp"), "cp2k_shell.ssmp") + os.symlink(shutil.which("cp2k"), "cp2k_shell.ssmp") except OSError: pass