undoing some changes

leeping · Nov 14, 2024 · ee0ab38 · ee0ab38
1 parent 8453ea5
commit ee0ab38
Show file tree

Hide file tree

Showing 3 changed files with 4 additions and 2 deletions.
diff --git a/geometric/engine.py b/geometric/engine.py
@@ -118,8 +118,6 @@ def edit_tcin(fin=None, fout=None, options=None, defaults=None, reqxyz=True, ign
             if k == 'coordinates' and reqxyz:
                 if not os.path.exists(os.path.join(tcin_dirname, v.strip())):
                     raise RuntimeError("TeraChem coordinate file does not exist")
-                else:
-                    v = os.path.join(tcin_dirname, v.strip())
             if k in intkeys:
                 v = int(v)
             if k in Answer:

diff --git a/geometric/tests/test_irc.py b/geometric/tests/test_irc.py
@@ -100,6 +100,8 @@ def test_tera_hcn_irc(localizer, molecule_engine_hcn):
     """
     IRC test with TeraChem
     """
+    shutil.copy2(os.path.join(datad, 'hcn_irc_input.xyz'), os.path.join(os.getcwd(), 'hcn_irc_input.xyz'))
+
     M, IC, engine, params = molecule_engine_hcn('tera')
     coords = M.xyzs[0].flatten() * geometric.nifty.ang2bohr
     dirname = tempfile.mkdtemp()

diff --git a/geometric/tests/test_neb.py b/geometric/tests/test_neb.py
@@ -78,6 +78,8 @@ def test_tera_hcn_neb_optimize(localizer, molecule_engine_hcn):
     """
     NEB with TeraChem
     """
+    shutil.copy2(os.path.join(datad, 'hcn_neb_input.xyz'), os.path.join(os.getcwd(), 'hcn_neb_input.xyz'))
+
     M, engine = molecule_engine_hcn('tera', 11)
 
     params = geometric.params.NEBParams(**{"optep": False, "align": False})