From 407ef2f75a3ad02313c1ab35ae74b519146996df Mon Sep 17 00:00:00 2001 From: Callow Date: Tue, 13 Feb 2024 09:48:00 +0100 Subject: [PATCH 1/2] Add warning for lammps pre-processing --- mala/descriptors/descriptor.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/mala/descriptors/descriptor.py b/mala/descriptors/descriptor.py index ad11b8bc3..af1762de3 100644 --- a/mala/descriptors/descriptor.py +++ b/mala/descriptors/descriptor.py @@ -526,6 +526,9 @@ def _setup_lammps(self, nx, ny, nz, outdir, lammps_dict, """ from lammps import lammps + printout("Warning: do not initialize more than one pre-processing calculation\ +in the same directory at the same time. Data may be over-written.") + if self.parameters._configuration["mpi"] and \ self.parameters._configuration["gpu"]: raise Exception("LAMMPS can currently only work with multiple " From 975c7913d984c5dc386430d639a0d815b19a23a9 Mon Sep 17 00:00:00 2001 From: Tim Callow Date: Tue, 20 Feb 2024 08:55:12 +0100 Subject: [PATCH 2/2] switch printout for parallel_warn Co-authored-by: Lenz Fiedler <37868410+RandomDefaultUser@users.noreply.github.com> --- mala/descriptors/descriptor.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mala/descriptors/descriptor.py b/mala/descriptors/descriptor.py index af1762de3..1ec78ce65 100644 --- a/mala/descriptors/descriptor.py +++ b/mala/descriptors/descriptor.py @@ -526,7 +526,7 @@ def _setup_lammps(self, nx, ny, nz, outdir, lammps_dict, """ from lammps import lammps - printout("Warning: do not initialize more than one pre-processing calculation\ + parallel_warn("Do not initialize more than one pre-processing calculation\ in the same directory at the same time. Data may be over-written.") if self.parameters._configuration["mpi"] and \