From 48904e27380a0340358b3e408e433b41299f98c1 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cantab.ac.uk>
Date: Tue, 22 Dec 2020 19:41:48 +0100
Subject: [PATCH] update to phasexmlcreatorrunner to get the name inchikey map
from the system.
This is fed through subsequent kwargs in called functions to a call of multicomponentassembler from phasexmlcreator. This allows the use of custom solvents, and should resolve issue #12.
---
phasecalculator/runners/phasexmlcreatorrunner.py | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/phasecalculator/runners/phasexmlcreatorrunner.py b/phasecalculator/runners/phasexmlcreatorrunner.py
index bcb7d3b..c6c4a5c 100755
--- a/phasecalculator/runners/phasexmlcreatorrunner.py
+++ b/phasecalculator/runners/phasexmlcreatorrunner.py
@@ -55,15 +55,20 @@ def create_phase_and_solvent_files(system_info, filestem="system", **kwargs):
"""
create_scratch_dir(system_info)
+ name_inchikey_map = kwargs.pop("name_inchikey_map", system_info.get_name_inchikey_map())
phase_file = None
solvent_list = None
LOGGER.info("System calcs: VLE: %s, FGIP: %s, SIM: %s", system_info.calc_vle(),
system_info.calc_fgip(), system_info.calc_similarity())
if system_info.calc_vle():
- phase_file = create_phase_file(system_info, filestem + "phase", **kwargs)
+ phase_file = create_phase_file(system_info, filestem + "phase",
+ name_inchikey_map=name_inchikey_map,
+ **kwargs)
if system_info.calc_fgip() or system_info.calc_similarity():
LOGGER.info("Creating solvents")
- solvent_list = create_solvent_files(system_info, filestem + "solvent", **kwargs)
+ solvent_list = create_solvent_files(system_info, filestem + "solvent",
+ name_inchikey_map=name_inchikey_map,
+ **kwargs)
return phase_file, solvent_list
--
GitLab