Merge pull request #25 from nanotech-empa/release/1.8.3

Release/1.8.3

pdos/pdos_workchain.py

@@ -181,9 +181,13 @@ def build_slab_cp2k_inputs(cls, structure, pdos_lists, code,
         num_machines = 12
         if n_atoms > 500:
             num_machines = 27
-        if n_atoms > 2000:
+        if n_atoms > 1200:
             num_machines = 48
-        walltime = 86000
+        if n_atoms > 2400:
+            num_machines = 60
+        if n_atoms > 3600:
+            num_machines = 75
+        walltime = 86400
 
         wfn_file = ""
         if wfn_file_path != "":
@@ -244,7 +248,9 @@ def build_mol_cp2k_inputs(cls, structure, code, dft_params):
         num_machines = 12
         if len(atoms) > 200:
             num_machines = 27
-        walltime = 86000
+        if len(atoms) > 1000:
+            num_machines = 48
+        walltime = 86400
 
         inp = cls.get_cp2k_input(dft_params,
                                  cell_abc,

setup.cfg

@@ -3,7 +3,7 @@ title = Empa nanotech@surfaces Laboratory - Scanning Probe Microscopy
 
 [metadata]
 name = scanning_probe
-version = 1.8.2
+version = 1.8.3
 author = nanotech@surfaces laboratory, Empa
 description = App to run scanning probe microscopy simulations.
 long_description = file: README.md

stm/stm_workchain.py

@@ -77,6 +77,10 @@ def run_stm(self):
             n_machines = 12
         if self.ctx.n_atoms > 2000:
             n_machines = 18
+        if self.ctx.n_atoms > 3000:
+            n_machines = 24
+        if self.ctx.n_atoms > 4000:
+            n_machines = 30
 
         inputs['metadata']['options'] = {
             "resources": {"num_machines": n_machines},
@@ -132,6 +136,10 @@ def build_cp2k_inputs(cls, structure, code, dft_params, wfn_file_path, emax):
             num_machines = 27
         if n_atoms > 1200:
             num_machines = 48
+        if n_atoms > 2400:
+            num_machines = 60
+        if n_atoms > 3600:
+            num_machines = 75
         walltime = 86400
 
         wfn_file = ""