# Path: perses/app/cli.py
# @click.command()
# @click.option("--yaml", type=click.Path(exists=True, dir_okay=False), required=True)
# @click.option("--platform-name", type=str, default=None)
# def cli(yaml, platform_name):
#     """test"""
#     click.echo(click.style(percy, fg="bright_magenta"))
#     click.echo("📖\t Fetching simulation options ")
#     options = getSetupOptions(yaml)
#     click.echo("🖨️\t Printing options")
#     click.echo(options)
#     click.echo("🕵️\t Checking OpenEye license")
#     _check_openeye_license()
#     click.echo("✅\t OpenEye license good")
#     click.echo("🖥️⚡\t Checking whether requested compute platform is available")
#     _test_platform(platform_name)
#     click.echo("🖨️\t Writing out files")
#     trajectory_directory = options["trajectory_directory"]
#     _write_out_files(trajectory_directory, options)
#     click.echo("🧪\t Simulation over")


from click.testing import CliRunner
from perses.app.cli import cli

test_yaml = """
protein_pdb: Tyk2_protein.pdb
ligand_file: Tyk2_ligands_shifted.sdf
old_ligand_index: 0
new_ligand_index: 3
forcefield_files:
  - amber/ff14SB.xml
  - amber/tip3p_standard.xml
  - amber/tip3p_HFE_multivalent.xml
  - amber/phosaa10.xml
small_molecule_forcefield: openff-1.0.0
pressure: 1
temperature: 300
solvent_padding: 9
atom_expression:
  - IntType
bond_expession:
  - DefaultBonds
n_steps_per_move_application: 1
fe_type: repex
checkpoint_interval: 50
n_cycles: 1
n_states: 3
n_equilibration_iterations: 0
trajectory_directory: temp/offlig10to24
trajectory_prefix: out
atom_selection: not water
phases:

# Path: perses/app/cli.py
# @click.command()
# @click.option("--yaml", type=click.Path(exists=True, dir_okay=False), required=True)
# @click.option("--platform-name", type=str, default=None)
# def cli(yaml, platform_name):
#     """test"""
#     click.echo(click.style(percy, fg="bright_magenta"))
#     click.echo("📖\t Fetching simulation options ")
#     options = getSetupOptions(yaml)
#     click.echo("🖨️\t Printing options")
#     click.echo(options)
#     click.echo("🕵️\t Checking OpenEye license")
#     _check_openeye_license()
#     click.echo("✅\t OpenEye license good")
#     click.echo("🖥️⚡\t Checking whether requested compute platform is available")
#     _test_platform(platform_name)
#     click.echo("🖨️\t Writing out files")
#     trajectory_directory = options["trajectory_directory"]
#     _write_out_files(trajectory_directory, options)
#     click.echo("🧪\t Simulation over")


# Path: perses/tests/test_cli.py
from click.testing import CliRunner
from perses.app.cli import cli


test_yaml = """
protein_pdb: Tyk2_protein.pdb
ligand_file: Tyk2_ligands_shifted.sdf
old_ligand_index: 0
new_ligand_index: 3
forcefield_files:
  - amber/ff14SB.xml
  - amber/tip3p_standard.xml
  - amber/tip3p_HFE_multivalent.xml
  - amber/phosaa10.xml
small_molecule_forcefield: openff-1.0.0
pressure: 1
temperature: 300
solvent_padding: 9
atom_expression:
  - IntType
bond_expession:
  - DefaultBonds
n_steps_per_move_application: 1
fe_type: repex
checkpoint_interval: 50
n_cycles: 1
n_states: 3
n_equilibration_iterations: 0
trajectory_directory: temp/offlig10to24
trajectory_prefix: out
atom_selection: not water
phases:

  - complex