use bare cp2k command

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.

examples/cp2k_run_batch/setup_reftraj.py

@@ -14,8 +14,8 @@
 <https://www.pnas.org/doi/10.1073/pnas.1815117116>`_ 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