From 4ae04dcd30209300f6af54ec18d0b376b57bf087 Mon Sep 17 00:00:00 2001
From: Benjamin Pritchard <ben@bennyp.org>
Date: Sat, 6 Jan 2024 19:21:49 -0500
Subject: [PATCH] Also force fix_com and fix_orientation to be true

---
 ...emove_explicit_fix__columns_in_molecule.py | 32 +++++++++++++++++++
 .../components/molecules/db_models.py         |  6 ++--
 .../components/molecules/test_socket.py       |  6 +++-
 3 files changed, 41 insertions(+), 3 deletions(-)
 create mode 100644 qcfractal/qcfractal/alembic/versions/2024-01-06-49cfda6eb87e_remove_explicit_fix__columns_in_molecule.py

diff --git a/qcfractal/qcfractal/alembic/versions/2024-01-06-49cfda6eb87e_remove_explicit_fix__columns_in_molecule.py b/qcfractal/qcfractal/alembic/versions/2024-01-06-49cfda6eb87e_remove_explicit_fix__columns_in_molecule.py
new file mode 100644
index 000000000..7c97718bc
--- /dev/null
+++ b/qcfractal/qcfractal/alembic/versions/2024-01-06-49cfda6eb87e_remove_explicit_fix__columns_in_molecule.py
@@ -0,0 +1,32 @@
+"""remove explicit fix_ columns in molecule
+
+Revision ID: 49cfda6eb87e
+Revises: de44b1b34097
+Create Date: 2024-01-06 19:18:04.534992
+
+"""
+import sqlalchemy as sa
+from alembic import op
+
+# revision identifiers, used by Alembic.
+revision = "49cfda6eb87e"
+down_revision = "de44b1b34097"
+branch_labels = None
+depends_on = None
+
+
+def upgrade():
+    # ### commands auto generated by Alembic - please adjust! ###
+    op.drop_column("molecule", "fix_orientation")
+    op.drop_column("molecule", "fix_com")
+    # ### end Alembic commands ###
+
+
+def downgrade():
+    # ### commands auto generated by Alembic - please adjust! ###
+    op.add_column("molecule", sa.Column("fix_com", sa.BOOLEAN(), autoincrement=False, nullable=True))
+    op.add_column("molecule", sa.Column("fix_orientation", sa.BOOLEAN(), autoincrement=False, nullable=True))
+    op.execute(sa.text("UPDATE molecule SET fix_com = True, fix_orientation = True"))
+    op.alter_column("molecule", "fix_com", nullable=False)
+    op.alter_column("molecule", "fix_orientation", nullable=False)
+    # ### end Alembic commands ###
diff --git a/qcfractal/qcfractal/components/molecules/db_models.py b/qcfractal/qcfractal/components/molecules/db_models.py
index 8ec66a5ea..1a456fd93 100644
--- a/qcfractal/qcfractal/components/molecules/db_models.py
+++ b/qcfractal/qcfractal/components/molecules/db_models.py
@@ -51,10 +51,12 @@ class MoleculeORM(BaseORM):
     fragment_multiplicities = Column(JSON)  # Column(ARRAY(Integer))
 
     # Orientation & symmetry
-    fix_com = Column(Boolean, nullable=False, default=True)
-    fix_orientation = Column(Boolean, nullable=False, default=True)
     fix_symmetry = Column(String)
 
+    # These are always forced to be true
+    fix_com = column_property(True)
+    fix_orientation = column_property(True)
+
     # Molecule is always validated before going in the database
     validated = column_property(True)
 
diff --git a/qcfractal/qcfractal/components/molecules/test_socket.py b/qcfractal/qcfractal/components/molecules/test_socket.py
index 944c3df24..799a2c5ef 100644
--- a/qcfractal/qcfractal/components/molecules/test_socket.py
+++ b/qcfractal/qcfractal/components/molecules/test_socket.py
@@ -9,7 +9,7 @@
     from qcfractal.db_socket import SQLAlchemySocket
 
 
-def test_molecules_socket_get_validated(storage_socket: SQLAlchemySocket):
+def test_molecules_socket_validated_fix(storage_socket: SQLAlchemySocket):
     water = load_molecule_data("water_dimer_minima")
     hooh = load_molecule_data("hooh")
 
@@ -18,7 +18,11 @@ def test_molecules_socket_get_validated(storage_socket: SQLAlchemySocket):
 
     mols = storage_socket.molecules.get(ids)
     assert mols[0]["validated"] is True
+    assert mols[0]["fix_com"] is True
+    assert mols[0]["fix_orientation"] is True
     assert mols[1]["validated"] is True
+    assert mols[1]["fix_com"] is True
+    assert mols[1]["fix_orientation"] is True
 
 
 def test_molecules_socket_get_proj(storage_socket: SQLAlchemySocket):