relocate fake_potcars

DanielYang59 · Mar 9, 2024 · 61d6cd3 · 61d6cd3
1 parent 64d04e5
commit 61d6cd3
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Showing 38 changed files with 4 additions and 5 deletions.
diff --git a/dev_scripts/potcar_scrambler.py b/dev_scripts/potcar_scrambler.py
@@ -12,7 +12,6 @@
 from pymatgen.core import SETTINGS
 from pymatgen.io.vasp import Potcar, PotcarSingle
 from pymatgen.io.vasp.sets import _load_yaml_config
-from pymatgen.util.testing import VASP_IN_DIR
 
 
 class PotcarScrambler:
@@ -181,7 +180,7 @@ def potcar_cleanser():
     and freely shared by VASP)
     """
 
-    search_dir = f"{VASP_IN_DIR}/fake_potcars/real_potcars/"
+    search_dir = "../tests/files/fake_potcars/real_potcars/"
     rebase_dir = search_dir.replace("real", "fake")
     potcars_to_cleanse = glob(f"{search_dir}/**/POTCAR*", recursive=True)
 

diff --git a/pymatgen/util/testing/__init__.py b/pymatgen/util/testing/__init__.py
@@ -31,7 +31,7 @@
 # fake POTCARs have original header information, meaning properties like number of electrons,
 # nuclear charge, core radii, etc. are unchanged (important for testing) while values of the and
 # pseudopotential kinetic energy corrections are scrambled to avoid VASP copyright infringement
-FAKE_POTCAR_DIR = f"{VASP_IN_DIR}/fake_potcars"
+FAKE_POTCAR_DIR = TEST_FILES_DIR / "fake_potcars"
 
 
 class PymatgenTest(unittest.TestCase):

diff --git a/.../files/vasp/inputs/fake_potcars/POTCAR.gz → tests/files/fake_potcars/POTCAR.gz b/.../files/vasp/inputs/fake_potcars/POTCAR.gz → tests/files/fake_potcars/POTCAR.gz
diff --git a/...s/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz → ...s/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz b/...s/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz → ...s/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz
diff --git a/...ake_potcars/POTPAW_PBE_54/POTCAR.Fe_pv.gz → ...ake_potcars/POTPAW_PBE_54/POTCAR.Fe_pv.gz b/...ake_potcars/POTPAW_PBE_54/POTCAR.Fe_pv.gz → ...ake_potcars/POTPAW_PBE_54/POTCAR.Fe_pv.gz
diff --git a/...s/fake_potcars/POTPAW_PBE_54/POTCAR.Si.gz → ...s/fake_potcars/POTPAW_PBE_54/POTCAR.Si.gz b/...s/fake_potcars/POTPAW_PBE_54/POTCAR.Si.gz → ...s/fake_potcars/POTPAW_PBE_54/POTCAR.Si.gz
diff --git a/...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Fe.gz → ...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Fe.gz b/...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Fe.gz → ...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Fe.gz
diff --git a/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz b/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz
diff --git a/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Li_sv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Li_sv.gz b/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Li_sv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Li_sv.gz
diff --git a/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Mn_pv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Mn_pv.gz b/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Mn_pv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Mn_pv.gz
diff --git a/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Na_pv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Na_pv.gz b/...e_potcars/POT_GGA_PAW_PBE/POTCAR.Na_pv.gz → ...e_potcars/POT_GGA_PAW_PBE/POTCAR.Na_pv.gz
diff --git a/.../fake_potcars/POT_GGA_PAW_PBE/POTCAR.O.gz → .../fake_potcars/POT_GGA_PAW_PBE/POTCAR.O.gz b/.../fake_potcars/POT_GGA_PAW_PBE/POTCAR.O.gz → .../fake_potcars/POT_GGA_PAW_PBE/POTCAR.O.gz
diff --git a/.../fake_potcars/POT_GGA_PAW_PBE/POTCAR.P.gz → .../fake_potcars/POT_GGA_PAW_PBE/POTCAR.P.gz b/.../fake_potcars/POT_GGA_PAW_PBE/POTCAR.P.gz → .../fake_potcars/POT_GGA_PAW_PBE/POTCAR.P.gz
diff --git a/...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Si.gz → ...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Si.gz b/...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Si.gz → ...fake_potcars/POT_GGA_PAW_PBE/POTCAR.Si.gz
diff --git a/...otcars/POT_GGA_PAW_PBE_52/POTCAR.Fe_pv.gz → ...otcars/POT_GGA_PAW_PBE_52/POTCAR.Fe_pv.gz b/...otcars/POT_GGA_PAW_PBE_52/POTCAR.Fe_pv.gz → ...otcars/POT_GGA_PAW_PBE_52/POTCAR.Fe_pv.gz
diff --git a/...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.O.gz → ...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.O.gz b/...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.O.gz → ...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.O.gz
diff --git a/...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.P.gz → ...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.P.gz b/...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.P.gz → ...ke_potcars/POT_GGA_PAW_PBE_52/POTCAR.P.gz
diff --git a/...e_potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe.gz → ...e_potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe.gz b/...e_potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe.gz → ...e_potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe.gz
diff --git a/...potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_O.gz → ...potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_O.gz b/...potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_O.gz → ...potcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_O.gz
diff --git a/...otcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv.gz → ...otcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv.gz b/...otcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv.gz → ...otcars/POT_GGA_PAW_PBE_54/POTCAR.Fe_pv.gz
diff --git a/..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz → ..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz b/..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz → ..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz
diff --git a/...ars/POT_GGA_PAW_PBE_54/POTCAR.Li_sv_GW.gz → ...ars/POT_GGA_PAW_PBE_54/POTCAR.Li_sv_GW.gz b/...ars/POT_GGA_PAW_PBE_54/POTCAR.Li_sv_GW.gz → ...ars/POT_GGA_PAW_PBE_54/POTCAR.Li_sv_GW.gz
diff --git a/...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.O.gz → ...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.O.gz b/...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.O.gz → ...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.O.gz
diff --git a/...potcars/POT_GGA_PAW_PBE_54/POTCAR.O_GW.gz → ...potcars/POT_GGA_PAW_PBE_54/POTCAR.O_GW.gz b/...potcars/POT_GGA_PAW_PBE_54/POTCAR.O_GW.gz → ...potcars/POT_GGA_PAW_PBE_54/POTCAR.O_GW.gz
diff --git a/...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.P.gz → ...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.P.gz b/...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.P.gz → ...ke_potcars/POT_GGA_PAW_PBE_54/POTCAR.P.gz
diff --git a/...uts/fake_potcars/POT_LDA_PAW/POTCAR.Fe.gz → ...les/fake_potcars/POT_LDA_PAW/POTCAR.Fe.gz b/...uts/fake_potcars/POT_LDA_PAW/POTCAR.Fe.gz → ...les/fake_potcars/POT_LDA_PAW/POTCAR.Fe.gz
diff --git a/...puts/fake_potcars/POT_LDA_PAW/POTCAR.P.gz → ...iles/fake_potcars/POT_LDA_PAW/POTCAR.P.gz b/...puts/fake_potcars/POT_LDA_PAW/POTCAR.P.gz → ...iles/fake_potcars/POT_LDA_PAW/POTCAR.P.gz
diff --git a/.../fake_potcars/POT_LDA_PAW_64/POTCAR.Al.gz → .../fake_potcars/POT_LDA_PAW_64/POTCAR.Al.gz b/.../fake_potcars/POT_LDA_PAW_64/POTCAR.Al.gz → .../fake_potcars/POT_LDA_PAW_64/POTCAR.Al.gz
diff --git a/...ke_potcars/POT_LDA_PAW_64/POTCAR.Fe_pv.gz → ...ke_potcars/POT_LDA_PAW_64/POTCAR.Fe_pv.gz b/...ke_potcars/POT_LDA_PAW_64/POTCAR.Fe_pv.gz → ...ke_potcars/POT_LDA_PAW_64/POTCAR.Fe_pv.gz
diff --git a/.../fake_potcars/POT_LDA_PAW_64/POTCAR.Si.gz → .../fake_potcars/POT_LDA_PAW_64/POTCAR.Si.gz b/.../fake_potcars/POT_LDA_PAW_64/POTCAR.Si.gz → .../fake_potcars/POT_LDA_PAW_64/POTCAR.Si.gz
diff --git a/...ke_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz → ...ke_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz b/...ke_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz → ...ke_potcars/POT_PAW_PBE_64/POTCAR.Fe_pv.gz
diff --git a/...s/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz → ...s/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz b/...s/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz → ...s/fake_potcars/POT_PAW_PBE_64/POTCAR.O.gz
diff --git a/...s/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz → ...s/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz b/...s/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz → ...s/fake_potcars/POT_PAW_PBE_64/POTCAR.P.gz
diff --git a/...cars_data/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz → ...cars_data/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz b/...cars_data/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz → ...cars_data/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz
diff --git a/..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz → ..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz b/..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz → ..._GGA_PAW_PBE_54/POTCAR.Fe_pv_with_hash.gz
diff --git a/...rs_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz → ...rs_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz b/...rs_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz → ...rs_header/POT_GGA_PAW_PBE/POTCAR.Fe_pv.gz
diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py
@@ -422,7 +422,7 @@ def test_selective_dynamics(self):
         # that was sorted to the top of a list of POTCARs for the test to work.
         # That's far too brittle - isolating requisite files here
         copyfile(f"{VASP_IN_DIR}/POSCAR_Fe3O4", tmp_poscar_path := f"{self.tmp_path}/POSCAR")
-        copyfile(f"{VaspInput}fake_potcars/POTCAR.gz", f"{self.tmp_path}/POTCAR.gz")
+        copyfile(f"{TEST_FILES_DIR}/fake_potcars/POTCAR.gz", f"{self.tmp_path}/POTCAR.gz")
 
         poscar = Poscar.from_file(tmp_poscar_path)
         structure = poscar.structure

diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py
@@ -770,7 +770,7 @@ def test_parse_potcar_cwd_relative(self):
         # See gh-3586
         copyfile(f"{VASP_OUT_DIR}/vasprun.Al.xml.gz", "vasprun.xml.gz")
 
-        potcar_path = f"{VASP_IN_DIR}/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz"
+        potcar_path = f"{TEST_FILES_DIR}/fake_potcars/POTPAW_PBE_54/POTCAR.Al.gz"
         copyfile(potcar_path, "POTCAR.gz")
 
         potcar = Potcar.from_file(potcar_path)