26 fix repository link in pyprojecttoml (#30)

* fix link and nomad version

* update nomad-lab requirement to 1.3.11

* fix error loop through dict

* remove email from author

pyproject.toml

@@ -14,21 +14,25 @@ classifiers = [
     "License :: OSI Approved :: MIT License",
 ]
 name = "nomad-catalysis"
-description = "a NOMAD plugin for heterogeneous catalysis data"
+description = "A NOMAD plugin for heterogeneous catalysis data."
 version = "0.1.0"
 readme = "README.md"
 requires-python = ">=3.9"
 authors = [
-    { name = "Julia Schumann", email = "[email protected]" },
+    { name = "Julia Schumann"},
+    { name = "Hampus Näsström"},
+    { name = "Michael Götte"},
+    { email = "[email protected]"},
 ]
 maintainers = [
     { name = "Julia Schumann", email = "[email protected]" },
+    { name = "FAIRmat", email = "[email protected]"},
 ]
 license = { file = "LICENSE" }
-dependencies = ["nomad-lab>=1.3.0"]
+dependencies = ["nomad-lab>=1.3.11"]
 
 [project.urls]
-Repository = "https://github.com/schumannj/nomad-catalysis"
+Repository = "https://github.com/FAIRmat-NFDI/nomad-catalysis-plugin"
 
 [project.optional-dependencies]
 dev = ["ruff", "pytest", "structlog"]
@@ -110,8 +114,8 @@ where = ["src"]
 [project.entry-points.'nomad.plugin']
 
 catalysis = "nomad_catalysis.schema_packages:catalysis"
-
 myapp = "nomad_catalysis.apps:myapp"
+
 [tool.cruft]
 # Avoid updating workflow files, this leads to permissions issues
 skip = [".github/*"]

src/nomad_catalysis/schema_packages/catalysis.py

@@ -2101,9 +2101,9 @@ def reduce_haber_data(self, archive: 'EntryArchive', logger: 'BoundLogger') -> N
                 'Time': self.results[0].time_on_stream,
             }
             data_dict_no_ramps = {}
-            for key in data_dict:
+            for key, value in data_dict.items():
                 data_dict_no_ramps[key] = self.remove_ramps_from_data(
-                    data_dict['Temp'], data_dict[key]
+                    data_dict['Temp'], value
                 )
 
             # getting the temperature values of each step