Merge pull request #637 from marrink-lab/go-topol-header-fix

Go topol header fix
marrink-lab · Nov 21, 2024 · 1e7a168 · 1e7a168
2 parents 778aa88 + 8808484
commit 1e7a168
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diff --git a/vermouth/gmx/topology.py b/vermouth/gmx/topology.py
@@ -152,12 +152,10 @@ def write_gmx_topology(system,
     if "atomtypes" in system.gmx_topology_params:
         _path = itp_paths['atomtypes']
         write_atomtypes(system, _path, C6C12)
-        include_string += f'\n #include "{_path}"'
     # Next we write the nonbond_params directive
     if "nonbond_params" in system.gmx_topology_params:
         _path = itp_paths['nonbond_params']
         write_nonbond_params(system, _path, C6C12)
-        include_string += f'\n #include "{_path}"\n'
     # Write the ITP files for the molecule types, and prepare writing the
     # [ molecules ] section of the top file.
     # * We write one ITP file for each different moltype in the system, the

diff --git a/vermouth/tests/gmx/test_topology.py b/vermouth/tests/gmx/test_topology.py
@@ -193,9 +193,6 @@ def test_toplevel_topology(tmp_path, dummy_molecule):
 
     reference =f"""#define random
 #include "martini.itp"
-
-#include "{tmp_path}/atomtypes.itp"
-#include "{tmp_path}/nonbond_params.itp"
 #include "molecule_0.itp"
 
 [ system ]