diff --git a/geometric/engine.py b/geometric/engine.py index 7fdb1590..69a1b87e 100644 --- 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 index 24ba8dd2..d3616381 100644 --- 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 index e58682e5..d29e8a8b 100644 --- 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})