From d0e6def0a2f0a8009e16d50519f51562d3e1f093 Mon Sep 17 00:00:00 2001 From: sudarsan1989 Date: Tue, 1 Jun 2021 19:26:11 +0200 Subject: [PATCH 1/4] Fix to stop convergence checks for interactive jobs! --- pyiron_atomistics/vasp/interactive.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/pyiron_atomistics/vasp/interactive.py b/pyiron_atomistics/vasp/interactive.py index 2917a342b..44eea8e86 100644 --- a/pyiron_atomistics/vasp/interactive.py +++ b/pyiron_atomistics/vasp/interactive.py @@ -296,6 +296,16 @@ def _run_if_new(self, debug=False): self._check_incar_parameter(parameter="ISYM", value=0) super(VaspInteractive, self)._run_if_new(debug=debug) + def convergence_check(self): + """ + We don't care about convergence for interactive jobs! Always returns True + + Returns: + bool: Always True + + """ + return True + class Output(OutputBase): """ From b869fcf06bce9674825665b9f877dac96c809ec0 Mon Sep 17 00:00:00 2001 From: Sudarsan Surendralal Date: Mon, 7 Jun 2021 11:12:27 +0200 Subject: [PATCH 2/4] Update pyiron_atomistics/vasp/interactive.py Co-authored-by: Marvin Poul --- pyiron_atomistics/vasp/interactive.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyiron_atomistics/vasp/interactive.py b/pyiron_atomistics/vasp/interactive.py index 44eea8e86..f47df1d1a 100644 --- a/pyiron_atomistics/vasp/interactive.py +++ b/pyiron_atomistics/vasp/interactive.py @@ -304,7 +304,8 @@ def convergence_check(self): bool: Always True """ - return True + if self.server.run_mode.interactive: + return True class Output(OutputBase): From 953564bd8f96f4ee8322f1262c8e3fccd7b30573 Mon Sep 17 00:00:00 2001 From: sudarsan1989 Date: Mon, 7 Jun 2021 11:17:41 +0200 Subject: [PATCH 3/4] Perform check if not interactive --- pyiron_atomistics/vasp/interactive.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyiron_atomistics/vasp/interactive.py b/pyiron_atomistics/vasp/interactive.py index f47df1d1a..912f39044 100644 --- a/pyiron_atomistics/vasp/interactive.py +++ b/pyiron_atomistics/vasp/interactive.py @@ -306,6 +306,8 @@ def convergence_check(self): """ if self.server.run_mode.interactive: return True + else: + return super(VaspBase).convergence_check() class Output(OutputBase): From 68bc3ad9e9b6f5ea15aeda8441e7920cef5e61b9 Mon Sep 17 00:00:00 2001 From: sudarsan1989 Date: Mon, 7 Jun 2021 11:34:32 +0200 Subject: [PATCH 4/4] codeacy nit --- pyiron_atomistics/vasp/interactive.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyiron_atomistics/vasp/interactive.py b/pyiron_atomistics/vasp/interactive.py index 912f39044..71c802ff6 100644 --- a/pyiron_atomistics/vasp/interactive.py +++ b/pyiron_atomistics/vasp/interactive.py @@ -307,7 +307,7 @@ def convergence_check(self): if self.server.run_mode.interactive: return True else: - return super(VaspBase).convergence_check() + return super().convergence_check() class Output(OutputBase):