Update Quantum Espresso calculator

.github/workflows/pytests.yml

@@ -77,6 +77,7 @@ jobs:
             fi
             source $mklvars intel64
 
+            # pip constraint needs to be an absolute filename
             export PIP_CONSTRAINT=$PWD/$PIP_CONSTRAINT
 
             git clone https://github.com/phonopy/phonopy
@@ -201,7 +202,15 @@ jobs:
           echo "which pw.x"
           which pw.x
           ls -l /usr/bin/pw.x
-          export PYTEST_WFL_ASE_ESPRESSO_COMMAND=pw.x
+          espresso_command=pw.x
+
+          mkdir -p ${HOME}/.config/ase/
+          echo "[espresso]" >> ${HOME}/.config/ase/config.ini
+          echo "command = ${espresso_command}" >> ${HOME}/.config/ase/config.ini
+          echo "pseudo_dir = ${HOME}/dummy" >> ${HOME}/.config/ase/config.ini
+
+          echo 'post-espresso $HOME/.config/ase/config.ini'
+          cat $HOME/.config/ase/config.ini
 
       - name: Lint with flake8
         run: |

tests/calculators/test_qe.py

@@ -5,12 +5,14 @@
 from shutil import which, copy as shutil_copy
 from pathlib import Path
 import pytest
+from packaging.version import Version
 
 import ase.io
 import numpy as np
 import requests
 from ase import Atoms
 from ase.build import bulk
+from ase.calculators.espresso import EspressoProfile
 from pytest import approx, fixture, raises, skip
 
 # from wfl.calculators.espresso import evaluate_autopara_wrappable, qe_kpoints_and_kwargs
@@ -19,29 +21,36 @@
 from wfl.configset import ConfigSet, OutputSpec
 from wfl.autoparallelize import AutoparaInfo
 
+ase_version = pytest.mark.skipif(Version(ase.__version__) < Version("3.23"),
+              reason="Quantum espresso tests are only supported for ASE v3.23, "
+                     f"please update from {ase.__version__}.")
+
+from ase.config import cfg as ase_cfg
+from ase.calculators.espresso import EspressoProfile
+
+# do all tests using user's default config file
+# pseudo_dir will be overridden whenever calculator is constructed to ensure that
+# pytest-specific PPs are used
+espresso_avail = pytest.mark.skipif(not ("espresso" in ase_cfg.parser and os.environ.get('OMP_NUM_THREADS') == "1"),
+                 reason='No "espresso" ASE configuration or '
+                        f'"OMP_NUM_THREADS={os.environ.get("OMP_NUM_THREADS")}" is not set to 1.')
+
 
 @fixture(scope="session")
-def qe_cmd_and_pseudo(tmp_path_factory):
+def qe_pseudo(tmp_path_factory):
     """Quantum Espresso fixture
 
-    - checks if pw.x exists (skip otherwise)
-    - downloads a pseudo-potential for Si
+    - copies a pseudo-potential for Si
 
     implementation based on:
     https://stackoverflow.com/questions/63417661/pytest-downloading-a-test-file-once-and-using-it-for-multiple-tests
 
     Returns
     -------
-    cmd: str
-        command for pw.x
     pspot_file: str
-        Si pseudo potential file
+        Si pseudo potential file name
     """
 
-    cmd = os.environ.get("PYTEST_WFL_ASE_ESPRESSO_COMMAND")
-    if cmd is None:
-        skip("no PYTEST_WFL_ASE_ESPRESSO_COMMAND to specify executable")
-
     # originally downloaded from here, but broken due to need for account/license click
     # url = "https://www.quantum-espresso.org/upf_files/Si.pbe-n-kjpaw_psl.1.0.0.UPF"
     # replaced with this
@@ -53,27 +62,29 @@ def qe_cmd_and_pseudo(tmp_path_factory):
 
     # write to a temporary file
     pspot_file = tmp_path_factory.getbasetemp() / "Si.UPF"
-    shutil_copy(Path(__file__).parent / ".." / "assets" / "QE" / "Si.pz-vbc.UPF", pspot_file)
+    shutil_copy(Path(__file__).parent.parent / "assets" / "QE" / "Si.pz-vbc.UPF", pspot_file)
 
-    return cmd, pspot_file
+    return pspot_file
 
-def test_qe_kpoints(tmp_path, qe_cmd_and_pseudo):
 
-    qe_cmd, pspot = qe_cmd_and_pseudo
+@ase_version
+@espresso_avail
+def test_qe_kpoints(tmp_path, qe_pseudo):
+
+    pspot = qe_pseudo
 
     kw = dict(
-        pseudopotentials=dict(Si=os.path.basename(pspot)),
+        pseudopotentials=dict(Si=pspot.name),
+        pseudo_dir=pspot.parent,
         input_data={"SYSTEM": {"ecutwfc": 40, "input_dft": "LDA",}},
         kpts=(2, 3, 4),
         conv_thr=0.0001,
-        calculator_exec=qe_cmd,
-        pseudo_dir=os.path.dirname(pspot),
         workdir=tmp_path
-    ) 
+    )
 
     # PBC = TTT
     atoms = Atoms("H", cell=[1, 1, 1], pbc=True)
-    properties = ["energy", "stress"] 
+    properties = ["energy", "stress"]
     calc = wfl.calculators.espresso.Espresso(**kw)
     calc.atoms = atoms.copy()
     calc.setup_calc_params(properties)
@@ -83,7 +94,7 @@ def test_qe_kpoints(tmp_path, qe_cmd_and_pseudo):
 
     # PBC = FFF
     atoms = Atoms("H", cell=[1, 1, 1], pbc=False)
-    properties = ["energy", "stress", "forces"] 
+    properties = ["energy", "stress", "forces"]
     ## removing stress here to duplicate what calculators.generic would do
     properties.remove("stress")
     ##
@@ -104,7 +115,7 @@ def test_qe_kpoints(tmp_path, qe_cmd_and_pseudo):
 
     # PBC mixed -- kpts
     atoms = Atoms("H", cell=[1, 1, 1], pbc=[True, False, False])
-    properties = ["energy", "stress", "forces"] 
+    properties = ["energy", "stress", "forces"]
     kw["koffset"] = True
     calc = wfl.calculators.espresso.Espresso(**kw)
     calc.atoms = atoms.copy()
@@ -125,8 +136,8 @@ def test_qe_kpoints(tmp_path, qe_cmd_and_pseudo):
 
     # koffset in mixed PBC
     atoms = Atoms("H", cell=[1, 1, 1], pbc=[True, False, False])
-    properties = ["energy", "forces"] 
-    kw["koffset"] = False 
+    properties = ["energy", "forces"]
+    kw["koffset"] = False
     calc = wfl.calculators.espresso.Espresso(**kw)
     calc.atoms = atoms.copy()
     calc.setup_calc_params(properties)
@@ -136,7 +147,7 @@ def test_qe_kpoints(tmp_path, qe_cmd_and_pseudo):
 
     # PBC mixed -- kspacing
     atoms = Atoms("H", cell=[1, 1, 1], pbc=[True, False, False])
-    properties = ["energy", "stress", "forces"] 
+    properties = ["energy", "stress", "forces"]
     kw["kspacing"] = 0.1
     kw["koffset"] = (0, 1, 0)
     calc = wfl.calculators.espresso.Espresso(**kw)
@@ -155,24 +166,25 @@ def test_qe_kpoints(tmp_path, qe_cmd_and_pseudo):
     assert calc.parameters["koffset"] == (0, 0, 0)
 
 
-def test_qe_calculation(tmp_path, qe_cmd_and_pseudo):
-    # command and pspot
-    qe_cmd, pspot = qe_cmd_and_pseudo
+@ase_version
+@espresso_avail
+def test_qe_calculation(tmp_path, qe_pseudo):
+
+    pspot = qe_pseudo
 
     # atoms
     at = bulk("Si")
     at.positions[0, 0] += 0.01
     at0 = Atoms("Si", cell=[6.0, 6.0, 6.0], positions=[[3.0, 3.0, 3.0]], pbc=False)
 
     kw = dict(
-        pseudopotentials=dict(Si=os.path.basename(pspot)),
+        pseudopotentials=dict(Si=pspot.name),
+        pseudo_dir=pspot.parent,
         input_data={"SYSTEM": {"ecutwfc": 40, "input_dft": "LDA",}},
         kpts=(2, 2, 2),
         conv_thr=0.0001,
-        calculator_exec=qe_cmd,
-        pseudo_dir=os.path.dirname(pspot),
         workdir=tmp_path
-    ) 
+    )
 
     calc = (wfl.calculators.espresso.Espresso, [], kw)
 
@@ -181,8 +193,8 @@ def test_qe_calculation(tmp_path, qe_cmd_and_pseudo):
 
     results = generic.calculate(
         inputs=[at0, at],
-        outputs=c_out, 
-        calculator=calc, 
+        outputs=c_out,
+        calculator=calc,
         output_prefix='QE_',
     )
 
@@ -215,22 +227,24 @@ def test_qe_calculation(tmp_path, qe_cmd_and_pseudo):
     assert si2.arrays["QE_forces"][0] == approx(-1 * si2.arrays["QE_forces"][1])
 
 
-def test_wfl_Espresso_calc(tmp_path, qe_cmd_and_pseudo):
-    # command and pspot
-    qe_cmd, pspot = qe_cmd_and_pseudo
+@ase_version
+@espresso_avail
+def test_wfl_Espresso_calc(tmp_path, qe_pseudo):
+
+    pspot = qe_pseudo
 
     atoms = Atoms("Si", cell=(2, 2, 2), pbc=[True] * 3)
     kw = dict(
-        pseudopotentials=dict(Si=os.path.basename(pspot)),
+        pseudopotentials=dict(Si=pspot.name),
+        pseudo_dir=pspot.parent,
         input_data={"SYSTEM": {"ecutwfc": 40, "input_dft": "LDA",}},
         kpts=(2, 2, 2),
-        conv_thr=0.0001,
-        calculator_exec=qe_cmd,
-        pseudo_dir=os.path.dirname(pspot)
-    ) 
+        conv_thr=0.0001
+    )
 
     calc = wfl.calculators.espresso.Espresso(
         workdir=tmp_path,
+        keep_files=True,
         **kw)
     atoms.calc = calc
 
@@ -239,20 +253,21 @@ def test_wfl_Espresso_calc(tmp_path, qe_cmd_and_pseudo):
     atoms.get_stress()
 
 
-def test_wfl_Espresso_calc_via_generic(tmp_path, qe_cmd_and_pseudo):
+@ase_version
+@espresso_avail
+def test_wfl_Espresso_calc_via_generic(tmp_path, qe_pseudo):
 
-    qe_cmd, pspot = qe_cmd_and_pseudo
+    pspot = qe_pseudo
 
     atoms = Atoms("Si", cell=(2, 2, 2), pbc=[True] * 3)
     kw = dict(
-        pseudopotentials=dict(Si=os.path.basename(pspot)),
+        pseudopotentials=dict(Si=pspot.name),
+        pseudo_dir=pspot.parent,
         input_data={"SYSTEM": {"ecutwfc": 40, "input_dft": "LDA",}},
         kpts=(2, 2, 2),
         conv_thr=0.0001,
-        calculator_exec=qe_cmd,
-        pseudo_dir=os.path.dirname(pspot),
         workdir=tmp_path
-    ) 
+    )
 
     calc = (wfl.calculators.espresso.Espresso, [], kw)
 
@@ -265,14 +280,12 @@ def test_wfl_Espresso_calc_via_generic(tmp_path, qe_cmd_and_pseudo):
 
     ci = generic.calculate(
         inputs=ci,
-        outputs=co, 
-        calculator=calc, 
+        outputs=co,
+        calculator=calc,
         output_prefix='qe_',
         autopara_info=autoparainfo
     )
 
     ats = list(ci)
     assert not any("qe_calculation_failed" in at.info for at in ats[:-1])
     assert "qe_calculation_failed" in list(ci)[-1].info
-
-

tests/local_scripts/complete_pytest.tin

@@ -32,7 +32,6 @@ export ASE_VASP_COMMAND_GAMMA=vasp.gamma.serial
 export PYTEST_VASP_POTCAR_DIR=$VASP_PATH/pot/rev_54/PBE
 # QE
 module load dft/pwscf
-export PYTEST_WFL_ASE_ESPRESSO_COMMAND="env MPIRUN_EXTRA_ARGS='-np 1' pw.x"
 # no ORCA
 
 export OPENBLAS_NUM_THREADS=1
@@ -58,14 +57,17 @@ if [ -d $pytest_dir ]; then
     echo "Refusing to run after failing to delete $pytest_dir" 1>&2
     exit 1
 fi
+
+mkdir -p $pytest_dir
+
 pytest -v -s --basetemp $pytest_dir ${runremote} --runslow --runperf -rxXs "$@" >> complete_pytest.tin.out 2>&1
 
 l=`egrep '^=.*(passed|failed|skipped|xfailed)' complete_pytest.tin.out`
 
 echo "summary line $l"
 lp=$( echo $l | sed -E -e 's/ in .*//' -e 's/\s*,\s*/\n/g' )
 
-declare -A expected_n=( ["passed"]="176" ["skipped"]="21" ["warnings"]=823 ["xfailed"]=2 ["xpassed"]=1 )
+declare -A expected_n=( ["passed"]="175" ["skipped"]="21" ["warnings"]=823 ["xfailed"]=2 ["xpassed"]=1 )
 IFS=$'\n'
 for out in $lp; do
     out_n=$(echo $out | sed -e 's/^=* //' -e 's/ .*//' -e 's/,//')

tests/test_minimahopping.py

@@ -31,8 +31,8 @@ def test_return_md_traj(cu_slab, tmp_path):
     atoms_opt = minimahopping.minimahopping(inputs, outputs, calc, fmax=1, totalsteps=5, save_tmpdir=True, return_all_traj=True,
                                             rng=np.random.default_rng(1), workdir=tmp_path)
 
-    assert any(["minima" in at.info["config_type"] for at in atoms_opt])
-    assert any(["traj" in at.info["config_type"] for at in atoms_opt])
+    assert any(["minhop_min" in at.info["config_type"] for at in atoms_opt])
+    assert any(["minhop_traj" in at.info["config_type"] for at in atoms_opt])
 
 
 def test_mult_files(cu_slab, tmp_path):
@@ -82,8 +82,8 @@ def test_relax(cu_slab, tmp_path):
         assert 1 <= len(list(ats)) <= totalsteps
 
     atoms_opt = list(atoms_opt)
-    assert all(['minima' in at.info['config_type'] for at in atoms_opt])
+    assert all(['minhop_min' in at.info['config_type'] for at in atoms_opt])
 
     for at in atoms_opt:
-        force_norms = np.linalg.norm(at.get_forces(), axis=1)
+        force_norms = np.linalg.norm(at.arrays["last_op__minhop_forces"], axis=1)
         assert all(force_norms <= fmax)

tests/test_remote_run.py

@@ -190,9 +190,6 @@ def do_generic_calc_qe(tmp_path, sys_name, monkeypatch, remoteinfo_env):
           'resources': {'max_time': '1h', 'num_nodes': 1},
           'num_inputs_per_queued_job': -36, 'check_interval': 10}
 
-    qe_cmd = os.environ.get("PYTEST_WFL_ASE_ESPRESSO_COMMAND")
-    if qe_cmd is None:
-        pytest.skip("no PYTEST_WFL_ASE_ESPRESSO_COMMAND to specify executable")
     pspot = tmp_path / "Si.UPF"
     shutil.copy(Path(__file__).parent / "assets" / "QE" / "Si.pz-vbc.UPF", pspot)
 
@@ -208,7 +205,6 @@ def do_generic_calc_qe(tmp_path, sys_name, monkeypatch, remoteinfo_env):
         input_data={"SYSTEM": {"ecutwfc": 40, "input_dft": "LDA",}},
         kpts=(2, 2, 2),
         conv_thr=0.0001,
-        calculator_exec=qe_cmd,
         pseudo_dir=str(pspot.parent)
     )
 

wfl/calculators/aims.py

@@ -2,8 +2,6 @@
 FHI-Aims Calculator
 """
 
-import shlex
-
 from copy import deepcopy
 import numpy as np