change path hacking to opt-in & have that turned on in pixi run ui, off in self-tests; fix print code that generated a warning

Author: briantoby

GSASII/GSASII.py

@@ -3,7 +3,10 @@
 #
 # This can be used when GSAS-II is installed, but why bother as the command:
 #    python -c "from GSASII.GSASIIGUI import main; main()"
-# will do just as well. 
+# will do just as well.
+# Even better:
+#    GSASII_NOPATHHACKING="true" python -c "from GSASII.GSASIIGUI import main; main()"
+
 import os
 import sys
 import importlib
@@ -13,10 +16,8 @@
     pkginfo = None
 
 if __name__ == '__main__':
-    if pkginfo is None:  # fixup path if GSASII not installed into Python
-        os.environ["GSASII_YOLO_PATH"] = "True"
+    if pkginfo is None:  # hack path if GSASII not installed into Python
+        print('GSAS-II not installed in Python; Hacking sys.path')
         sys.path.insert(0,os.path.dirname(os.path.dirname(__file__)))
     from GSASII.GSASIIGUI import main
-    if pkginfo is None:  # fixup path if GSASII not installed into Python
-        print('GSAS-II not installed in Python: Hacking sys.path')
     main()

GSASII/GSASIIstrIO.py

@@ -292,9 +292,9 @@ def PrintBlength(BLtables,wave,pFile):
     for El in BLtables:
         if 'Q' not in El:
             BP,BPP = G2el.BlenResCW([El,],BLtables,wave)
-            Elstr += ' %8s'%(El)
-            FPstr += ' %8.3f'%(BP)
-            FPPstr += ' %8.3f'%(BPP)
+            Elstr += f' {El:>8}'
+            FPstr += f' {BP[0]:8.3f}'
+            FPPstr += f' {BPP[0]:8.3f}'
     pFile.write(Elstr+'\n')
     pFile.write(FPstr+'\n')
     pFile.write(FPPstr+'\n')

GSASII/__init__.py

@@ -23,7 +23,7 @@ def no_path_hacking(event_name, args):
             raise PathHackingException(lines[-2].strip())
     return no_path_hacking
 
-if not os.environ.get("GSASII_YOLO_PATH", ''):
+if os.environ.get("GSASII_NOPATHHACKING", ''):
     sys.addaudithook(make_path_watcher())
 
 del sys, make_path_watcher, os

GSASII/git_verinfo.py

@@ -1,9 +1,10 @@
 # -*- coding: utf-8 -*-
 # git_verinfo.py - GSAS-II version info from git
-# Do not edit, generated by 'install/tag-version.py' command
-# Created 2025-01-03 12:00:34.178846-06:00
+# Do not edit, generated by 'save-versions.py' script
+# Created 2025-02-06 12:06:41.159839-06:00
 
-git_version = '45480f29835216e3376b2941edfbdba4de1f22dc'
-git_tags = ['5802']
-git_prevtaggedversion = '3872eefc9bf830b08491e55f2f1e51562a35b20e'
-git_prevtags = ['5801']
+git_version = 'a5fe752531cf6ff9ce941a93e89bcdf01f9c6ce9'
+git_tags = []
+git_prevtaggedversion = '45480f29835216e3376b2941edfbdba4de1f22dc'
+git_prevtags = ['5802']
+git_versiontag = '5.0.1'

GSASII/install/save-versions.py

@@ -56,12 +56,15 @@
     fp.write(f'# Do not edit, generated by {" ".join(sys.argv)!r} script\n')
     fp.write(f'# Created {now}\n\n')
     fp.write(f'git_version = {commit0!r}\n')
-    if tags:
+    if tags0:
         fp.write(f'git_tags = {tags0}\n')
     else:
         fp.write('git_tags = []\n')
     fp.write(f'git_prevtaggedversion = {commitm1!r}\n')
-    fp.write(f'git_prevtags = {tagsm1}\n')
+    if tagsm1:
+        fp.write(f'git_prevtags = {tagsm1}\n')
+    else:
+        fp.write(f'git_prevtags = []\n')
     # get the latest version number
     releases = [i for i in g2repo.tags if '.' in i.name]
     majors = [i.name.split('.')[0] for i in releases]

pixi/pixi.lock

@@ -29,7 +29,7 @@ build-and-go-win ={ depends_on= ["install-win", "ui"]}
 
 test = {cmd = "python -m pytest ../" }
 
-ui = "python -m GSASII"
+ui = 'GSASII_NOPATHHACKING="true" python -m GSASII'
 
 
 [dependencies]
@@ -58,6 +58,17 @@ clang = ">=17.0.6,<20"
 pycifrw = ">=4.4.0"
 pytest = ">=8.3.4,<9"
 gitpython = ">=3.1.44,<4"
+ipython = ">=8.32.0,<9"
+
+# The list above contains a number of items that are needed only for
+# installation/development, not runtime:
+#     cython, meson-python, gitpython
+# This is also likely true for these, but I am less sure:
+#      tomli, wheel, python-build, compilers, clang, ninja, pkg-config, pyproject-metadata
+# Also, users probably do not need pytest or ipython, but these might be included only when
+#  install-editable is used.
+#
+# TODO? separate runtime & build/install dependencies
 
 [feature.py311.dependencies]
 python = "<3.12,>=3.11"

pixi/pixi.toml

@@ -5,10 +5,8 @@
 import sys
 import numpy as np
 
-import importlib  # fixup path if GSASII not installed into Python
-if importlib.util.find_spec('GSASII') is None:
-    print('Beware: Path hacking in progress')
-    os.environ["GSASII_YOLO_PATH"] = "True"
+import importlib
+if importlib.util.find_spec('GSASII') is None: # hack path if GSASII not installed into Python
     home = os.path.dirname(__file__)
     sys.path.append(os.path.dirname(home))
 import GSASII.GSASIIspc as G2spc

tests/test_lattice.py

@@ -8,39 +8,21 @@
 home = os.path.dirname(__file__)
 work = tempfile.gettempdir()
 
-skip = False
-import importlib.util  # fixup path if GSASII not installed into Python
+import importlib.util
 G2loc = None
 try: 
     G2loc = importlib.util.find_spec('GSASII.GSASIIscriptable')
 except ModuleNotFoundError:
     print('ModuleNotFound for GSASII.GSASIIscriptable')
 
-if G2loc is None:
-    print('GSAS-II not installed in Python: Hacking sys.path')
-    os.environ["GSASII_YOLO_PATH"] = "True"
+if G2loc is None: # fixup path if GSASII not installed into Python
+    print('GSAS-II not installed in Python; Hacking sys.path')
     sys.path.append(os.path.dirname(home))
-else:
-    # TODO: figure out why this fails with a "path hacking" error from
-    # inside the testing suite; Would prefer to skip only from inside pytest
-    if "pytest" in sys.modules:
-        print("unable to run inside testing suite?!")
-        skip = True
 
 import GSASII
 import GSASII.GSASIIscriptable as G2sc
 
 def test_refine():
-    if skip:
-        print('unable to test from pytest')
-        return
-    # this does not catch the PathHackingException when run from pytest
-    try:
-        refinetest()
-    except GSASII.PathHackingException:
-        print('PathHackingException')
-
-def refinetest():
     def testR(msg,w1,w2):
         print(f"*** {msg}: Rwp(h1)={h1.residuals['wR']:.5f}, Rwp(h2)={h2.residuals['wR']:.5f}")
         npt.assert_allclose([h1.residuals['wR'],h2.residuals['wR']],

tests/test_scripting.py renamed to tests/test_scriptref.py

@@ -9,12 +9,11 @@
 import testinp.spctestinp as spctestinp
 import testinp.sgtbxtestinp as sgtbxtestinp
 
-import importlib  # fixup path if GSASII not installed into Python
-if importlib.util.find_spec('GSASII') is None:
-    print('Beware: Path hacking in progress')
-    os.environ["GSASII_YOLO_PATH"] = "True"
+import importlib
+if importlib.util.find_spec('GSASII') is None: # hack path if GSASII not installed into Python
     home = os.path.dirname(__file__)
     sys.path.append(os.path.dirname(home))
+
 from GSASII.GSASIIspc import MoveToUnitCell, SpcGroup, SytSym
 
 # self-test materials follow. Requires files in directory testinp