From 0fef802280457d3695189d43480e6fc8bf899505 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Sun, 30 Jun 2024 15:18:22 -0400 Subject: [PATCH] Bug: error submitting jobs with local forcefield files. --- HISTORY.rst | 2 ++ forcefield_step/forcefield.py | 4 ++-- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/HISTORY.rst b/HISTORY.rst index e04f608..8687777 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,8 @@ ======= History ======= +2024.6.30 -- Bugfix: Error submitting jobs with local forcefield files. + 2024.6.29 -- Bugfix: factor of 2 for dihedrals and impropers in ligpargen * The ligpargen tool was missing a factor of 2 in the dihedral and improper parameters. * Corrected the search paths for forcefields. diff --git a/forcefield_step/forcefield.py b/forcefield_step/forcefield.py index ee9347a..25d75d6 100644 --- a/forcefield_step/forcefield.py +++ b/forcefield_step/forcefield.py @@ -264,8 +264,8 @@ def list_data_files(self, local_only=True): ff_file = P["forcefield_file"] if ff_file.startswith("local:"): - ff_file = ff_file[6:] - uri = f"data:Forcefields/{ff_file}" + ff_file = "Forcefields/" + ff_file[6:] + uri = f"data:{ff_file}" path = self.find_data_file(ff_file) result.append((uri, path)) else: