Add configurable PRINT card values to Struct2XAS.make_input_feff (#606)

* Add configurable PRINT card values to make_input_feff

Add feff_print parameter to control FEFF output verbosity for each module
(pot, xsph, fms, paths, genfmt, ff2chi). Default [1,0,0,0,0,3] matches
structure2feff.py behavior. Backwards compatible - users can pass custom
values if needed.

* Add unit tests for Struct2XAS.make_input_feff feff_print parameter

Tests verify:
- Default feff_print produces [1,0,0,0,0,3] (ff2chi=3)
- Custom feff_print values are applied correctly
- Old behavior (ff2chi=0) is recoverable for backwards compatibility

Author: hcenge

larch/xrd/struct2xas.py

@@ -38,7 +38,7 @@
 
 __author__ = ["Beatriz G. Foschiani", "Mauro Rovezzi"]
 __email__ = ["beatrizgfoschiani@gmail.com", "mauro.rovezzi@esrf.fr"]
-__credits__ = ["Jade Chongsathapornpong", "Marius Retegan"]
+__credits__ = ["Jade Chongsathapornpong", "Marius Retegan", "Helen Engelhardt"]
 __version__ = "2024.1.0"
 
 
@@ -999,6 +999,7 @@ def make_input_feff(
         edge: str = "K",
         sig2: Union[float, None] = None,
         debye: Union[List[float], None] = None,
+        feff_print: Union[List[int], None] = None,
         **kwargs,
     ):
         """
@@ -1026,6 +1027,11 @@ def make_input_feff(
                     temperature at which the Debye-Waller factors are calculated [Kelvin].
                 debye_temperature : float
                     Debye Temperature of the material [Kelvin].
+        feff_print : list of six ints or None, [None]
+            PRINT card values controlling output verbosity for each FEFF module:
+            [pot, xsph, fms, paths, genfmt, ff2chi]
+            Values: 0=minimal, 1=standard, 2+=verbose
+            If None, defaults to [1, 0, 0, 0, 0, 3] (matches structure2feff.py)
 
         ..note:: refer to [FEFF documentation](https://feff.phys.washington.edu/feffproject-feff-documentation.html)
 
@@ -1094,6 +1100,10 @@ def make_input_feff(
             use_debye = ""
             temperature, debye_temperature = debye[0], debye[1]
 
+        # Default PRINT values match structure2feff.py behavior
+        if feff_print is None:
+            feff_print = [1, 0, 0, 0, 0, 3]
+
         feff_comment = f"{feff_comment}"
         edge = f"{edge}"
         radius = f"{radius}"
@@ -1203,6 +1213,12 @@ def make_input_feff(
         replacements["potentials"] = potentials
         replacements["atoms"] = atoms
         replacements["title"] = title
+        replacements["print_pot"] = feff_print[0]
+        replacements["print_xsph"] = feff_print[1]
+        replacements["print_fms"] = feff_print[2]
+        replacements["print_paths"] = feff_print[3]
+        replacements["print_genfmt"] = feff_print[4]
+        replacements["print_ff2chi"] = feff_print[5]
         # replacements[""] =
 
         try:

larch/xrd/templates/feff_exafs.tmpl

@@ -8,7 +8,7 @@ S02       0.0
 
 *         pot    xsph  fms   paths genfmt ff2chi
 CONTROL   1      1     1     1     1      1
-PRINT     1      0     0     0     0      0
+PRINT     {print_pot}      {print_xsph}     {print_fms}   {print_paths} {print_genfmt}      {print_ff2chi}
 
 *** ixc=0 means to use Hedin-Lundqvist
 *         ixc  [ Vr  Vi ]

tests/test_struct2xas_feff_print.py

@@ -0,0 +1,88 @@
+#!/usr/bin/env python
+"""Test feff_print parameter in Struct2XAS.make_input_feff()
+
+Tests the configurable PRINT card values feature added to struct2xas.py.
+"""
+
+import re
+import pytest
+import tempfile
+from pathlib import Path
+
+from larch.xrd.struct2xas import Struct2XAS
+
+toppath = Path(__file__).parent.parent
+structpath = toppath / "examples" / "structuredata" / "struct2xas"
+CIF_FILE = structpath / "ZnO_mp-2133.cif"
+
+
+@pytest.fixture
+def cif_file():
+    """Return path to test CIF file."""
+    if not CIF_FILE.exists():
+        pytest.skip(f"Test CIF file not found: {CIF_FILE}")
+    return CIF_FILE
+
+
+def extract_print_values(feff_inp_path):
+    """Extract PRINT card values from feff.inp file."""
+    content = Path(feff_inp_path).read_text()
+    match = re.search(
+        r"^PRINT\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)\s+(\d+)",
+        content,
+        re.MULTILINE,
+    )
+    if not match:
+        return None
+    return [int(match.group(i)) for i in range(1, 7)]
+
+
+def test_default_feff_print_has_ff2chi_3(cif_file):
+    """Default feff_print should be [1, 0, 0, 0, 0, 3] matching structure2feff.py."""
+    with tempfile.TemporaryDirectory() as tmpdir:
+        mat = Struct2XAS(file=str(cif_file), abs_atom="Zn")
+        mat.set_abs_site(0)
+        mat.make_input_feff(radius=6.0, parent_path=tmpdir)
+
+        feff_files = list(Path(tmpdir).glob("**/feff.inp"))
+        assert len(feff_files) == 1, "feff.inp should be generated"
+
+        values = extract_print_values(feff_files[0])
+        assert values is not None, "PRINT card should be present"
+        assert values == [1, 0, 0, 0, 0, 3], f"Expected [1,0,0,0,0,3], got {values}"
+
+
+def test_custom_feff_print_values(cif_file):
+    """Custom feff_print values should be written to feff.inp."""
+    custom_print = [1, 1, 1, 1, 1, 2]
+
+    with tempfile.TemporaryDirectory() as tmpdir:
+        mat = Struct2XAS(file=str(cif_file), abs_atom="Zn")
+        mat.set_abs_site(0)
+        mat.make_input_feff(radius=6.0, parent_path=tmpdir, feff_print=custom_print)
+
+        feff_files = list(Path(tmpdir).glob("**/feff.inp"))
+        assert len(feff_files) == 1
+
+        values = extract_print_values(feff_files[0])
+        assert values == custom_print, f"Expected {custom_print}, got {values}"
+
+
+def test_feff_print_old_behavior_recoverable(cif_file):
+    """Old behavior (ff2chi=0) should be recoverable via feff_print parameter."""
+    old_print = [1, 0, 0, 0, 0, 0]
+
+    with tempfile.TemporaryDirectory() as tmpdir:
+        mat = Struct2XAS(file=str(cif_file), abs_atom="Zn")
+        mat.set_abs_site(0)
+        mat.make_input_feff(radius=6.0, parent_path=tmpdir, feff_print=old_print)
+
+        feff_files = list(Path(tmpdir).glob("**/feff.inp"))
+        assert len(feff_files) == 1
+
+        values = extract_print_values(feff_files[0])
+        assert values == old_print, f"Expected {old_print}, got {values}"
+
+
+if __name__ == "__main__":
+    pytest.main([__file__, "-v"])