From ccadb2fe7e48b5f6e26cdbd81dc98cee8b887f6f Mon Sep 17 00:00:00 2001
From: Lee-Ping Wang <leeping@ucdavis.edu>
Date: Tue, 30 May 2023 21:02:21 -0700
Subject: [PATCH 1/4] Attempt a bugfix release

---
 geometric/engine.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/geometric/engine.py b/geometric/engine.py
index 51896950..6b600891 100644
--- a/geometric/engine.py
+++ b/geometric/engine.py
@@ -98,6 +98,7 @@ def edit_tcin(fin=None, fout=None, options=None, defaults=None, reqxyz=True, ign
         tcin_dirname = os.path.dirname(os.path.abspath(fin))
         section_mode = False
         for line in open(fin).readlines():
+            line = line.expandtabs(4)
             line = line.split("#")[0].strip()
             if len(line) == 0: continue
             if line == '$end':
@@ -377,6 +378,8 @@ def __init__(self, molecule, tcin, dirname=None):
             self.scr = self.tcin['scrdir']
         else:
             self.scr = 'scr'
+        # Always specify the TeraChem scratch folder name
+        self.tcin['scrdir'] = self.scr
         # A few notes about the electronic structure method
         self.casscf = self.tcin.get('casscf', 'no').lower() == 'yes'
         self.unrestricted = (self.tcin['method'][0] == 'u')

From c7f32eb1819689a14647a7511fb3e4e84f728ef4 Mon Sep 17 00:00:00 2001
From: Lee-Ping Wang <leeping@ucdavis.edu>
Date: Tue, 30 May 2023 21:09:49 -0700
Subject: [PATCH 2/4] Add keep_scr yes

---
 geometric/engine.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/geometric/engine.py b/geometric/engine.py
index 6b600891..0b77b8d3 100644
--- a/geometric/engine.py
+++ b/geometric/engine.py
@@ -179,10 +179,11 @@ def load_tcin(f_tcin):
     tcdef['threall'] = "1.0e-13"
     tcdef['scf'] = "diis+a"
     tcdef['maxit'] = "50"
+    tcdif['scrdir'] = "scr"
     # tcdef['dftgrid'] = "1"
     # tcdef['precision'] = "mixed"
     # tcdef['threspdp'] = "1.0e-8"
-    tcin = edit_tcin(fin=f_tcin, options={'run':'gradient'}, defaults=tcdef)
+    tcin = edit_tcin(fin=f_tcin, options={'run':'gradient', 'keep_scr':'yes'}, defaults=tcdef)
     return tcin
 
 #====================================#

From 704e705f2eaeecaa54fa9216f20b4d52f8359949 Mon Sep 17 00:00:00 2001
From: Lee-Ping Wang <leeping@ucdavis.edu>
Date: Tue, 30 May 2023 21:10:46 -0700
Subject: [PATCH 3/4] make scrdir a forced option rather than default

---
 geometric/engine.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/geometric/engine.py b/geometric/engine.py
index 0b77b8d3..19e4610f 100644
--- a/geometric/engine.py
+++ b/geometric/engine.py
@@ -179,11 +179,10 @@ def load_tcin(f_tcin):
     tcdef['threall'] = "1.0e-13"
     tcdef['scf'] = "diis+a"
     tcdef['maxit'] = "50"
-    tcdif['scrdir'] = "scr"
     # tcdef['dftgrid'] = "1"
     # tcdef['precision'] = "mixed"
     # tcdef['threspdp'] = "1.0e-8"
-    tcin = edit_tcin(fin=f_tcin, options={'run':'gradient', 'keep_scr':'yes'}, defaults=tcdef)
+    tcin = edit_tcin(fin=f_tcin, options={'run':'gradient', 'keep_scr':'yes', 'scrdir':'scr'}, defaults=tcdef)
     return tcin
 
 #====================================#

From e87f8e1019d082ec095daaa44176008713998c07 Mon Sep 17 00:00:00 2001
From: Lee-Ping Wang <leeping@ucdavis.edu>
Date: Tue, 30 May 2023 21:17:01 -0700
Subject: [PATCH 4/4] Update version number to v1.0.1

---
 devtools/conda-recipe/meta.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml
index 702a2111..2e1f9f6e 100644
--- a/devtools/conda-recipe/meta.yaml
+++ b/devtools/conda-recipe/meta.yaml
@@ -1,6 +1,6 @@
 package:
   name: geometric
-  version: "0.9.7.2"
+  version: "1.0.1"
 
 source:
   path: ../..