From 4c45dacca9f328c26ced14a3518443d2fe07fee1 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 25 Apr 2024 13:26:42 +0200
Subject: [PATCH 1/2] Hotfix of parallel GPU inference

Missed an indent when merging
---
 mala/descriptors/descriptor.py | 24 ++++++++++++------------
 1 file changed, 12 insertions(+), 12 deletions(-)

diff --git a/mala/descriptors/descriptor.py b/mala/descriptors/descriptor.py
index 0c055a4e0..3600d7e43 100644
--- a/mala/descriptors/descriptor.py
+++ b/mala/descriptors/descriptor.py
@@ -757,18 +757,18 @@ def _setup_lammps(
             lammps_dict["ngridy"] = ny
             lammps_dict["ngridz"] = nz
             lammps_dict["switch"] = self.parameters.bispectrum_switchflag
-            if self.parameters._configuration["gpu"]:
-                # Tell Kokkos to use one GPU.
-                lmp_cmdargs.append("-k")
-                lmp_cmdargs.append("on")
-                lmp_cmdargs.append("g")
-                lmp_cmdargs.append("1")
-
-                # Tell LAMMPS to use Kokkos versions of those commands for
-                # which a Kokkos version exists.
-                lmp_cmdargs.append("-sf")
-                lmp_cmdargs.append("kk")
-                pass
+        if self.parameters._configuration["gpu"]:
+            # Tell Kokkos to use one GPU.
+            lmp_cmdargs.append("-k")
+            lmp_cmdargs.append("on")
+            lmp_cmdargs.append("g")
+            lmp_cmdargs.append("1")
+
+            # Tell LAMMPS to use Kokkos versions of those commands for
+            # which a Kokkos version exists.
+            lmp_cmdargs.append("-sf")
+            lmp_cmdargs.append("kk")
+            pass
 
         lmp_cmdargs = set_cmdlinevars(lmp_cmdargs, lammps_dict)
 

From 5cfd0c85851ce96db7a5f63242f95fcf19beffa2 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 25 Apr 2024 13:49:58 +0200
Subject: [PATCH 2/2] Hotfixing the hotfix

---
 mala/descriptors/descriptor.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/mala/descriptors/descriptor.py b/mala/descriptors/descriptor.py
index 3600d7e43..131037ba8 100644
--- a/mala/descriptors/descriptor.py
+++ b/mala/descriptors/descriptor.py
@@ -753,6 +753,7 @@ def _setup_lammps(
                     )
 
         else:
+            size = 1
             lammps_dict["ngridx"] = nx
             lammps_dict["ngridy"] = ny
             lammps_dict["ngridz"] = nz
@@ -762,7 +763,7 @@ def _setup_lammps(
             lmp_cmdargs.append("-k")
             lmp_cmdargs.append("on")
             lmp_cmdargs.append("g")
-            lmp_cmdargs.append("1")
+            lmp_cmdargs.append(str(size))
 
             # Tell LAMMPS to use Kokkos versions of those commands for
             # which a Kokkos version exists.