From 43389c43bda28b3e6fb2af68081151000972ba69 Mon Sep 17 00:00:00 2001
From: Kristjan Eimre <kristjaneimre@gmail.com>
Date: Thu, 6 May 2021 18:37:47 +0000
Subject: [PATCH 1/2] more resources for pdos workchain for large systems

---
 pdos/pdos_workchain.py | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/pdos/pdos_workchain.py b/pdos/pdos_workchain.py
index f3461bc..c5898e2 100644
--- a/pdos/pdos_workchain.py
+++ b/pdos/pdos_workchain.py
@@ -49,6 +49,8 @@ def define(cls, spec):
     def run_scfs(self):
         self.report("Running CP2K diagonalization SCF")
 
+        self.ctx.n_all_atoms = len(self.inputs.slabsys_structure.sites)
+        
         slab_inputs = self.build_slab_cp2k_inputs(
                         self.inputs.slabsys_structure,
                         self.inputs.pdos_lists,
@@ -81,8 +83,11 @@ def run_overlap(self):
         inputs['parameters'] = self.inputs.overlap_params
         inputs['parent_slab_folder'] = self.ctx.slab_scf.outputs.remote_folder
         inputs['parent_mol_folder'] = self.ctx.mol_scf.outputs.remote_folder
+        
+        n_machines = 4 if self.ctx.n_all_atoms < 2000 else 8
+        
         inputs['metadata']['options'] = {
-            "resources": {"num_machines": 4, "num_mpiprocs_per_machine": 12},
+            "resources": {"num_machines": n_machines},
             "max_wallclock_seconds": 10600,
         } 
         
@@ -185,7 +190,7 @@ def build_mol_cp2k_inputs(cls, structure, code,
                                    atoms.cell[1, 1],
                                    atoms.cell[2, 2])
         num_machines = 6
-        if len(atoms) > 150:
+        if len(atoms) > 100:
             num_machines = 12
         walltime = 72000
 

From 5cf8cada020029bc26315b44d43eb371fe5b3aad Mon Sep 17 00:00:00 2001
From: Kristjan Eimre <kristjaneimre@gmail.com>
Date: Thu, 6 May 2021 18:47:28 +0000
Subject: [PATCH 2/2] prepare release 1.4.5

---
 metadata.json | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/metadata.json b/metadata.json
index a713a01..9e5a1c1 100644
--- a/metadata.json
+++ b/metadata.json
@@ -1,7 +1,7 @@
 {
     "description": "App to run scanning probe microscopy simulations.",
     "title": "Empa nanotech@surfaces Laboratory - Scanning Probe Microscopy",
-    "version": "1.4.4",
+    "version": "1.4.5",
     "logo": "miscellaneous/logos/empa.png",
     "authors": "nanotech@surfaces laboratory, Empa",
     "state": "stable"