Test py3.12

abinit · Oct 16, 2024 · 2dc6bd2 · 2dc6bd2
1 parent c86d2c6
commit 2dc6bd2
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Showing 3 changed files with 19 additions and 16 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -25,6 +25,9 @@ jobs:
         config:
           - os: ubuntu-latest
             python: '3.11'
+        config:
+          - os: ubuntu-latest
+            python: '3.12'
 
     runs-on: ${{ matrix.config.os }}
     env:
@@ -51,7 +54,7 @@ jobs:
             cp abipy/data/managers/gh_manager.yml $HOME/.abinit/abipy/manager.yml
             cp abipy/data/managers/gh_scheduler.yml $HOME/.abinit/abipy/scheduler.yml
             # FIXME TEMPORARY HACK
-            pip install git+https://github.com/gmatteo/pymatgen.git@master -U
+            #pip install git+https://github.com/gmatteo/pymatgen.git@master -U
 
       - name: pytest
         run: |

diff --git a/abipy/lumi/deltaSCF.py b/abipy/lumi/deltaSCF.py
@@ -496,7 +496,7 @@ def draw_displacements_vesta(self,in_path, mass_weighted = False,
                  scale_vector=20,width_vector=0.3,color_vector=[255,0,0],centered=True,
                  factor_keep_vectors=0.1,
                  out_path="VESTA_FILES",out_filename="gs_ex_relaxation"):
-        """
+        r"""
         Draw the ground state to excited state atomic relaxation on a vesta structure.
 
         Args:
@@ -613,7 +613,7 @@ def displacements_visu(self, a_g=10, **kwargs):
 
     @add_fig_kwargs
     def plot_delta_R_distance(self, defect_symbol,colors=["k","r","g","b","c","m"],ax=None, **kwargs):
-        """
+        r"""
         Plot \DeltaR vs distance from defect for each atom, colored by species.
 
         Args:
@@ -646,7 +646,7 @@ def plot_delta_R_distance(self, defect_symbol,colors=["k","r","g","b","c","m"],a
 
     @add_fig_kwargs
     def plot_delta_F_distance(self, defect_symbol,colors=["k","r","g","b","c","m"],ax=None, **kwargs):
-        """
+        r"""
         Plot \DeltaF vs distance from defect for each atom, colored by species.
 
         Args:

diff --git a/abipy/scripts/oncv.py b/abipy/scripts/oncv.py
@@ -28,7 +28,7 @@ def _find_oncv_output(path: str) -> str:
     new_path = root + ".out"
     if not os.path.exists(new_path):
         raise ValueError("Cannot find neither %s nor %s" % (path, new_path))
-    cprint("Maybe you meant %s" % new_path, "yellow")
+    cprint("Maybe you meant %s" % new_path, color="yellow")
     return new_path
 
 
@@ -51,7 +51,7 @@ def oncv_gnuplot(options):
     # Parse output file.
     onc_parser = OncvParser(out_path).scan()
     if not onc_parser.run_completed:
-        cprint("oncvpsp output is not completed. Exiting", "red")
+        cprint("oncvpsp output is not completed. Exiting", color="red")
         return 1
 
     onc_parser.gnuplot()
@@ -155,7 +155,7 @@ def oncv_run(options):
     elif options.rel == "fr":
         if not root.endswith("_r"):
             root += "_r"
-            cprint("FR calculation with input file without `_r` suffix. Will add `_r` to output files", "yellow")
+            cprint("FR calculation with input file without `_r` suffix. Will add `_r` to output files", color="yellow")
 
     elif options.rel == "from_file":
         calc_type  = "scalar-relativistic"
@@ -168,11 +168,11 @@ def oncv_run(options):
     out_path = root + ".out"
 
     if os.path.exists(psp8_path):
-        cprint("%s already exists and will be overwritten" % os.path.relpath(psp8_path), "yellow")
+        cprint("%s already exists and will be overwritten" % os.path.relpath(psp8_path), color="yellow")
     if os.path.exists(djrepo_path):
-        cprint("%s already exists and will be overwritten" % os.path.relpath(djrepo_path), "yellow")
+        cprint("%s already exists and will be overwritten" % os.path.relpath(djrepo_path), color="yellow")
     if os.path.exists(out_path):
-        cprint("%s already exists and will be overwritten" % os.path.relpath(out_path), "yellow")
+        cprint("%s already exists and will be overwritten" % os.path.relpath(out_path), color="yellow")
 
     # Select calc_type
     if calc_type is None:
@@ -188,11 +188,11 @@ def oncv_run(options):
     print(f"Output files produced in directory:\n\t{psgen.workdir}")
 
     if retcode := psgen.start_and_wait() != 0:
-        cprint("oncvpsp returned %s. Exiting" % retcode, "red")
+        cprint("oncvpsp returned %s. Exiting" % retcode, color="red")
         return retcode
 
     if psgen.status != psgen.S_OK:
-        cprint(f"psgen.status = {psgen.status} != psgen.S_OK", "red")
+        cprint(f"psgen.status = {psgen.status} != psgen.S_OK", color="red")
 
         if psgen.parser.warnings:
             print(2 * "\n")
@@ -212,7 +212,7 @@ def oncv_run(options):
     # Parse the output file.
     onc_parser = OncvParser(out_path).scan()
     if not onc_parser.run_completed:
-        cprint("oncvpsp output is not completed. Exiting", "red")
+        cprint("oncvpsp output is not completed. Exiting", color="red")
         return 1
 
     # Extract psp8 files from the oncvpsp output and write it to file.
@@ -225,11 +225,11 @@ def oncv_run(options):
         with open(psp8_path.replace(".psp8", ".upf"), "wt") as fh:
             fh.write(upf_str)
     else:
-        cprint("UPF2 file has not been produced. Use `both` in input file!", "red")
+        cprint("UPF2 file has not been produced. Use `both` in input file!", color="red")
 
     pseudo = Pseudo.from_file(psp8_path)
     if pseudo is None:
-        cprint("Cannot parse psp8 file: %s" % psp8_path, "red")
+        cprint("Cannot parse psp8 file: %s" % psp8_path, color="red")
         return 1
 
     # Initialize and write djson file.
@@ -346,7 +346,7 @@ def get_copts_parser(multi=False):
 
     # Subparser for compare command.
     copts_parser_multi = get_copts_parser(multi=True)
-    p_compare = subparsers.add_parser('compare', parents=[copts_parser_multi, plot_parser],
+    p_compare = subparsers.add_parser("compare", parents=[copts_parser_multi, plot_parser],
                                       help=oncv_compare.__doc__)
 
     # notebook options.