Also force fix_com and fix_orientation to be true

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 ###

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)