fix COSMO-RS for non-fine ctd and cosmors-fine

fabothch · Feb 2, 2021 · 806234d · 806234d
1 parent b290fcf
commit 806234d
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Showing 2 changed files with 6 additions and 8 deletions.
diff --git a/censo_qm/inputhandling.py b/censo_qm/inputhandling.py
@@ -271,6 +271,7 @@ def cml(startup_description, options, argv=None):
         required=False,
         action="store",
         choices=options.value_options["cosmorsparam"],
+        metavar="",
         help="Choose a COSMO-RS parametrization for possible COSMO-RS G_solv "
         "calculations: e.g. 19-normal for 'BP_TZVP_19.ctd' or 16-fine for"
         " 'BP_TZVPD_FINE_C30_1601.ctd'.",

diff --git a/censo_qm/tm_job.py b/censo_qm/tm_job.py
@@ -505,14 +505,11 @@ def _cosmors(self):
                         and "1201" not in self.job["cosmorssetup"]
                         and "1301" not in self.job["cosmorssetup"]
                     ):
-                        self.job["cosmorssetup"].replace("BP_TZVP", "BP_TZVPD_FINE")
-                    if "FINE" not in self.job["cosmorssetup"] and (
-                        "1201" in self.job["cosmorssetup"]
-                        or "1301" in self.job["cosmorssetup"]
-                    ):
-                        self.job["cosmorssetup"].replace(
-                            "BP_TZVP", "BP_TZVPD_FINE_HB2012"
-                        )
+                        self.job["cosmorssetup"] = self.job["cosmorssetup"].replace("BP_TZVP", "BP_TZVPD_FINE")
+                    elif "FINE" not in self.job["cosmorssetup"] and "1201" in self.job["cosmorssetup"]:
+                        self.job["cosmorssetup"] = self.job["cosmorssetup"].replace("BP_TZVP", "BP_TZVPD_FINE_HB2012")
+                    elif "FINE" not in self.job["cosmorssetup"] and "1301" in self.job["cosmorssetup"]:
+                        self.job["cosmorssetup"] = self.job["cosmorssetup"].replace("BP_TZVP", "BP_TZVPD_FINE_HB2012")
                 elif self.job["cosmorsparam"] == "normal":
                     if "FINE" in self.job["cosmorssetup"]:
                         ## normal cosmors