Merge pull request #18 from nanotech-empa/release/v1.7.1

Release/v1.7.1
nanotech-empa · Dec 21, 2021 · 8e5f490 · 8e5f490
2 parents 963c21c + db81189
commit 8e5f490
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/pdos/pdos_workchain.py b/pdos/pdos_workchain.py
@@ -183,7 +183,7 @@ def build_slab_cp2k_inputs(cls, structure, pdos_lists, code,
             num_machines = 27
         if n_atoms > 2000:
             num_machines = 48
-        walltime = 72000
+        walltime = 86000
 
         wfn_file = ""
         if wfn_file_path != "":
@@ -241,10 +241,10 @@ def build_mol_cp2k_inputs(cls, structure, code, dft_params):
         cell_abc = "%f  %f  %f" % (atoms.cell[0, 0],
                                    atoms.cell[1, 1],
                                    atoms.cell[2, 2])
-        num_machines = 6
-        if len(atoms) > 100:
-            num_machines = 12
-        walltime = 72000
+        num_machines = 12
+        if len(atoms) > 200:
+            num_machines = 27
+        walltime = 86000
 
         inp = cls.get_cp2k_input(dft_params,
                                  cell_abc,

diff --git a/setup.cfg b/setup.cfg
@@ -3,7 +3,7 @@ title = Empa nanotech@surfaces Laboratory - Scanning Probe Microscopy
 
 [metadata]
 name = scanning_probe
-version = 1.7.0
+version = 1.7.1
 author = nanotech@surfaces laboratory, Empa
 description = App to run scanning probe microscopy simulations.
 long_description = file: README.md