refactor ligpargen to mdgoligpargen

HouGroup · Jan 23, 2024 · 88403e4 · 88403e4
1 parent 9201787
commit 88403e4
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Showing 3 changed files with 2 additions and 3 deletions.
diff --git a/mdgo/forcefield/__init__.py b/mdgo/forcefield/__init__.py
@@ -18,4 +18,4 @@
 from .charge import ChargeWriter
 from .maestro import MaestroRunner
 from .pubchem import PubChemRunner
-from .ligpargen import LigpargenRunner, FFcrawler
+from .mdgoligpargen import LigpargenRunner, FFcrawler
diff --git a/mdgo/forcefield/ligpargen.py → mdgo/forcefield/mdgoligpargen.py b/mdgo/forcefield/ligpargen.py → mdgo/forcefield/mdgoligpargen.py
@@ -14,7 +14,6 @@
 """
 
 import os
-import subprocess
 import shutil
 import time
 from typing import Optional

diff --git a/tests/test_forcefield.py b/tests/test_forcefield.py
@@ -7,7 +7,7 @@
 import numpy as np
 import pytest
 
-from mdgo.forcefield.ligpargen import *
+from mdgo.forcefield.mdgoligpargen import *
 from mdgo.forcefield.aqueous import *
 
 test_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), "test_files")