From 7dd201a86cec4eda1b2f0c8834f4e1f7b908f618 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Wed, 7 Feb 2024 14:37:55 +0000 Subject: [PATCH] Add logic to parse trajectory only if last_structure is parsed. --- aiida_cp2k/parsers/__init__.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 7a29a96..dcf7dcb 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -30,20 +30,21 @@ def parse(self, **kwargs): exit_code = self._parse_stdout() # Even though the simpulation might have failed, we still want to parse the output structure. + last_structure = None try: last_structure = self._parse_final_structure() if isinstance(last_structure, StructureData): self.out("output_structure", last_structure) except common.NotExistent: - last_structure = None - self.logger.warning("No Restart file found in the retrieved folder.") + self.logger.warning("No restart file found in the retrieved folder.") + trajectory = None try: - trajectory = self._parse_trajectory(last_structure) - if isinstance(trajectory, orm.TrajectoryData): - self.out("output_trajectory", trajectory) + if last_structure is not None: + trajectory = self._parse_trajectory(last_structure) + if isinstance(trajectory, orm.TrajectoryData): + self.out("output_trajectory", trajectory) except common.NotExistent: - trajectory = None self.logger.warning("No trajectory file found in the retrieved folder.") if exit_code is not None: