Merge branch 'master' into lammps

alchemistry · Nov 12, 2024 · 224ca08 · 224ca08
2 parents 0e2a312 + 9e8139e
commit 224ca08
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Showing 3 changed files with 8 additions and 4 deletions.
diff --git a/docs/conf.py b/docs/conf.py
@@ -54,7 +54,8 @@
 # General information about the project.
 now = datetime.datetime.now()
 project = "alchemlyb"
-author = 'The alchemlyb development team (see <a href="https://raw.githubusercontent.com/alchemistry/alchemlyb/master/AUTHORS">AUTHORS</a>)'
+author = 'The alchemlyb development team ' \
+    + '(see <a href="https://raw.githubusercontent.com/alchemistry/alchemlyb/master/AUTHORS">AUTHORS</a>)'
 copyright = f"2017-{now.year}, " + author
 
 

diff --git a/src/alchemlyb/parsing/amber.py b/src/alchemlyb/parsing/amber.py
@@ -334,15 +334,17 @@ def extract(outfile, T):
                 if nstep != old_nstep and dvdl is not None and nstep is not None:
                     if finished:
                         raise ValueError(
-                            "TI Energy detected after the TIMINGS section. Did you concatenate the output file?"
+                            "TI Energy detected after the TIMINGS section."
+                            + " Did you concatenate the output file?"
                         )
                     file_datum.gradients.append(dvdl)
                     nensec += 1
                     old_nstep = nstep
             elif line.startswith("MBAR Energy analysis") and file_datum.have_mbar:
                 if finished:
                     raise ValueError(
-                        "MBAR Energy detected after the TIMINGS section. Did you concatenate the output file?"
+                        "MBAR Energy detected after the TIMINGS section."
+                        + " Did you concatenate the output file?"
                     )
                 mbar = secp.extract_section(
                     "^MBAR", "^ ---", file_datum.mbar_lambdas, extra=line

diff --git a/src/alchemlyb/parsing/util.py b/src/alchemlyb/parsing/util.py
@@ -78,7 +78,8 @@ def anyopen(datafile: Union[PathLike, IO], mode="r", compression=None):
             return compressor(datafile, mode=mode)
         else:
             raise ValueError(
-                "`datafile` is a stream, but specified `compression` '{compression}' is not supported"
+                "`datafile` is a stream"
+                + ", but specified `compression` '{compression}' is not supported"
             )
 
     # otherwise, treat as a file