Write LJ parameters with 5 decimal places instead of 3 with MCF writer. (#1095)

* Write LJ parameters with 5 decimal places instead of 3 with MCF writer.

* fix assert value to include more sigfig

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

---------

Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>
Co-authored-by: Co Quach <daico007@gmail.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Author: 3 people

mbuild/formats/cassandramcf.py

@@ -377,7 +377,7 @@ def _write_atom_information(mcf_file, structure, in_ring, IG_CONSTANT_KCAL):
     for i in range(len(structure.atoms)):
         mcf_file.write(
             "{:<4d}  {:<6s}  {:<2s}  {:7.3f}  {:12.8f}  "
-            "{:3s}  {:8.3f}  {:8.3f}".format(
+            "{:3s}  {:8.5f}  {:8.5f}".format(
                 i + 1,
                 types[i],
                 elements[i],

mbuild/tests/test_cassandramcf.py

@@ -220,7 +220,7 @@ def test_save_forcefield(self, ethane):
         assert isclose(float(mcf_data[atom_section_start + 2][3]), 12.011)
         assert isclose(float(mcf_data[atom_section_start + 2][4]), -0.18)
         assert mcf_data[atom_section_start + 2][5] == "LJ"
-        assert isclose(float(mcf_data[atom_section_start + 2][6]), 33.212)
+        assert isclose(float(mcf_data[atom_section_start + 2][6]), 33.21249)
         assert isclose(float(mcf_data[atom_section_start + 2][7]), 3.500)
 
         # Bond info
@@ -317,7 +317,7 @@ def test_save_ring_forcefield(self, benzene):
         assert isclose(float(mcf_data[atom_section_start + 2][3]), 12.011)
         assert isclose(float(mcf_data[atom_section_start + 2][4]), -0.115)
         assert mcf_data[atom_section_start + 2][5] == "LJ"
-        assert isclose(float(mcf_data[atom_section_start + 2][6]), 35.225)
+        assert isclose(float(mcf_data[atom_section_start + 2][6]), 35.22537)
         assert isclose(float(mcf_data[atom_section_start + 2][7]), 3.550)
         assert mcf_data[atom_section_start + 2][8] == "ring"