From 7b2080fad756ae1f8d51acd20bfa2642d971925e Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Mon, 17 Apr 2023 14:22:01 -0400 Subject: [PATCH 1/3] Fixed issues for periodic systems. --- mopac_step/lewis_structure.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/mopac_step/lewis_structure.py b/mopac_step/lewis_structure.py index 3cff754..bc5e0f9 100644 --- a/mopac_step/lewis_structure.py +++ b/mopac_step/lewis_structure.py @@ -47,6 +47,7 @@ def __init__(self, flowchart=None, extension=None): # Don't want user to change keywords! del self._metadata["keywords"] self.parameters = mopac_step.LewisStructureParameters() + self._lattice_opt = False def description_text(self, P=None): """Return a short description of this step. @@ -157,7 +158,7 @@ def run(self): text = "" lines = [] - lines.append(" ".join(["LEWIS", "LET"] + extra_keywords)) + lines.append(" ".join(["LEWIS", "LET", "GEO-OK"] + extra_keywords)) lines.append(system.name) lines.append(configuration.name) From b2090accf6942edbf7ba32caa4843d4fee9bcacd Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Mon, 17 Apr 2023 14:49:45 -0400 Subject: [PATCH 2/3] Fixed issue with dialog for Lewis structure. --- mopac_step/tk_lewis_structure.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/mopac_step/tk_lewis_structure.py b/mopac_step/tk_lewis_structure.py index 4c08a74..ce2d2a3 100644 --- a/mopac_step/tk_lewis_structure.py +++ b/mopac_step/tk_lewis_structure.py @@ -55,8 +55,6 @@ def create_dialog(self, title="Edit Lewis Structure Step"): frame = super().create_dialog(title=title) # Create all the widgets - print(type(self.node)) - print(type(self.node.parameters)) P = self.node.parameters row = 0 widgets = [] @@ -65,6 +63,7 @@ def create_dialog(self, title="Edit Lewis Structure Step"): w = self[key] = P[key].widget(frame) w.grid(row=row, column=0, sticky=tk.EW) widgets.append(w) + row += 1 sw.align_labels(widgets, sticky=tk.E) self.setup_results() From 63c3aefe2361d5faba2ee54d9beeb26503ad35ee Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Mon, 24 Apr 2023 14:42:41 -0400 Subject: [PATCH 3/3] Preparing for release. --- HISTORY.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/HISTORY.rst b/HISTORY.rst index e306108..619e5d9 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,10 @@ ======= History ======= +2023.4.24 -- Bugfixes for Lewis structure + * Correctly handle periodic systems in Lewis structure. + * Fixed and issue with the Lewis structure GUI not displaying all the widgets. + 2023.3.31 -- Bugfix Lewis structure could reference a variable before it was set, and crash.