Improve detection of in and out formats.

hmcezar · Dec 26, 2024 · 43d635a · 43d635a
1 parent f838ff2
commit 43d635a
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Showing 2 changed files with 7 additions and 131 deletions.
diff --git a/clusttraj/__init__.py b/clusttraj/__init__.py
@@ -1,6 +1,6 @@
 from .main import main
 
-__version__ = "0.3.0"
+__version__ = "0.3.1"
 
 __all__ = [
     "main",

diff --git a/clusttraj/io.py b/clusttraj/io.py
@@ -380,6 +380,11 @@ def configure_runtime(args_in: List[str]) -> ClustOptions:
     Logger.setup(args.log)
 
     # check input consistency
+    if os.path.splitext(args.trajectory_file)[1][1:] not in pybel.informats.keys():
+        parser.error(
+            f"The trajectory file format ({os.path.splitext(args.trajectory_file)[1][1:]}) is not supported."
+        )
+
     if args.method not in [
         "single",
         "complete",
@@ -402,136 +407,7 @@ def configure_runtime(args_in: List[str]) -> ClustOptions:
         )
 
     if args.clusters_configurations:
-        if args.clusters_configurations not in [
-            "acr",
-            "adf",
-            "adfout",
-            "alc",
-            "arc",
-            "bgf",
-            "box",
-            "bs",
-            "c3d1",
-            "c3d2",
-            "cac",
-            "caccrt",
-            "cache",
-            "cacint",
-            "can",
-            "car",
-            "ccc",
-            "cdx",
-            "cdxml",
-            "cht",
-            "cif",
-            "ck",
-            "cml",
-            "cmlr",
-            "com",
-            "copy",
-            "crk2d",
-            "crk3d",
-            "csr",
-            "cssr",
-            "ct",
-            "cub",
-            "cube",
-            "dmol",
-            "dx",
-            "ent",
-            "fa",
-            "fasta",
-            "fch",
-            "fchk",
-            "fck",
-            "feat",
-            "fh",
-            "fix",
-            "fpt",
-            "fract",
-            "fs",
-            "fsa",
-            "g03",
-            "g92",
-            "g94",
-            "g98",
-            "gal",
-            "gam",
-            "gamin",
-            "gamout",
-            "gau",
-            "gjc",
-            "gjf",
-            "gpr",
-            "gr96",
-            "gukin",
-            "gukout",
-            "gzmat",
-            "hin",
-            "inchi",
-            "inp",
-            "ins",
-            "jin",
-            "jout",
-            "mcdl",
-            "mcif",
-            "mdl",
-            "ml2",
-            "mmcif",
-            "mmd",
-            "mmod",
-            "mol",
-            "mol2",
-            "molden",
-            "molreport",
-            "moo",
-            "mop",
-            "mopcrt",
-            "mopin",
-            "mopout",
-            "mpc",
-            "mpd",
-            "mpqc",
-            "mpqcin",
-            "msi",
-            "msms",
-            "nw",
-            "nwo",
-            "outmol",
-            "pc",
-            "pcm",
-            "pdb",
-            "png",
-            "pov",
-            "pqr",
-            "pqs",
-            "prep",
-            "qcin",
-            "qcout",
-            "report",
-            "res",
-            "rsmi",
-            "rxn",
-            "sd",
-            "sdf",
-            "smi",
-            "smiles",
-            "sy2",
-            "t41",
-            "tdd",
-            "test",
-            "therm",
-            "tmol",
-            "txt",
-            "txyz",
-            "unixyz",
-            "vmol",
-            "xed",
-            "xml",
-            "xyz",
-            "yob",
-            "zin",
-        ]:
+        if args.clusters_configurations not in pybel.outformats.keys():
             parser.error(
                 f"The format you selected to save the clustered superposed configurations ({args.clusters_configurations}) is not valid."
             )