From ea6838a0bc701d17ce68ffb5e0e74fde5560d089 Mon Sep 17 00:00:00 2001
From: Kristjan Eimre <kristjaneimre@gmail.com>
Date: Tue, 14 Jun 2022 15:30:38 +0000
Subject: [PATCH 1/2] extended resource scaling to support larger systems

---
 pdos/pdos_workchain.py | 12 +++++++++---
 stm/stm_workchain.py   |  8 ++++++++
 2 files changed, 17 insertions(+), 3 deletions(-)

diff --git a/pdos/pdos_workchain.py b/pdos/pdos_workchain.py
index 2016748..d126b53 100644
--- a/pdos/pdos_workchain.py
+++ b/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,
diff --git a/stm/stm_workchain.py b/stm/stm_workchain.py
index 9feb5b4..6a8ef33 100644
--- a/stm/stm_workchain.py
+++ b/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 = ""

From 8d40bb19c568c9db3a08b1136ab5ccfb2fba239e Mon Sep 17 00:00:00 2001
From: Kristjan Eimre <kristjaneimre@gmail.com>
Date: Tue, 14 Jun 2022 15:32:50 +0000
Subject: [PATCH 2/2] prepare release 1.8.3

---
 setup.cfg | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.cfg b/setup.cfg
index 23831de..01a3a31 100644
--- a/setup.cfg
+++ b/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