psdi-data-conversion 0.2.0__py3-none-any.whl → 0.2.1__py3-none-any.whl

psdi_data_conversion/constants.py

@@ -151,7 +151,7 @@ QUAL_CONN_LABEL = "Atomic connections are"
 QUAL_2D_KEY = "two_dim"
 QUAL_2D_LABEL = "2D atomic coordinates are"
 QUAL_3D_KEY = "three_dim"
-QUAL_3D_LABEL = "2D atomic coordinates are"
+QUAL_3D_LABEL = "3D atomic coordinates are"
 
 # Notes for conversion quality
 QUAL_NOTE_IN_UNKNOWN = ("Potential data extrapolation: {} represented in the output format but its representation in "

psdi_data_conversion/database.py

@@ -9,12 +9,14 @@ from __future__ import annotations
 
 import json
 import os
+import sys
 from copy import copy
 from dataclasses import dataclass, field
 from functools import lru_cache
 from itertools import product
 from logging import getLogger
 from typing import Any, Literal, overload
+from warnings import catch_warnings
 
 import igraph as ig
 
@@ -863,12 +865,18 @@ class ConversionsTable:
             # TODO: When there's some better measure of conversion quality, use it to choose which converter to use
             return [l_possible_direct_conversions[0]]
 
-        # Query the graph for the shortest paths to perform this conversion
         graph: ig.Graph = self._get_desired_graph(only)
-        l_paths: list[list[int]] = graph.get_shortest_paths(in_format_info.id, to=out_format_info.id)
+
+        # Query the graph for the shortest paths to perform this conversion. If no conversions are possible, igraph
+        # will print a warning, which we catch and suppress here
+        with catch_warnings(record=True) as l_warnings:
+            l_paths: list[list[int]] = graph.get_shortest_paths(in_format_info.id, to=out_format_info.id)
+            for warning in l_warnings:
+                if "Couldn't reach some vertices" not in str(warning.message):
+                    print(warning, file=sys.stderr)
 
         # Check if any paths are possible
-        if not l_paths:
+        if not l_paths or not l_paths[0]:
             return None
 
         # Check each path to find the first which doesn't lose any unnecessary info, or else the one which loses the

{psdi_data_conversion-0.2.0.dist-info → psdi_data_conversion-0.2.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: psdi_data_conversion
-Version: 0.2.0
+Version: 0.2.1
 Summary: Chemistry file format conversion service, provided by PSDI
 Project-URL: Homepage, https://data-conversion.psdi.ac.uk/
 Project-URL: Documentation, https://psdi-uk.github.io/psdi-data-conversion/
@@ -241,6 +241,8 @@ Requires-Dist: pytest; extra == 'gui-test'
 Requires-Dist: requests; extra == 'gui-test'
 Requires-Dist: selenium; extra == 'gui-test'
 Requires-Dist: webdriver-manager; extra == 'gui-test'
+Provides-Extra: plots
+Requires-Dist: matplotlib; extra == 'plots'
 Provides-Extra: test
 Requires-Dist: coverage; extra == 'test'
 Requires-Dist: pytest; extra == 'test'
@@ -251,7 +253,7 @@ Description-Content-Type: text/markdown
 [![License Badge](https://img.shields.io/badge/License-Apache_2.0-blue.svg)](https://opensource.org/licenses/Apache-2.0)
 ![Coverage Badge](https://img.shields.io/endpoint?url=https://gist.githubusercontent.com/brgillis/dbd938192dc4de9b7779978e515c0e79/raw/covbadge.json)
 
-Release date: 2024-04-29
+Release date: 2024-06-03
 
 This is the repository for the PSDI PF2 Chemistry File Format Conversion project. The goal of this project is to provide utilities to assist in converting files between the many different file formats used in chemistry, providing information on what converters are available for a given conversion and the expected quality of it, and providing multiple interfaces to perform these conversions. These interfaces are:
 

{psdi_data_conversion-0.2.0.dist-info → psdi_data_conversion-0.2.1.dist-info}/RECORD

@@ -1,8 +1,8 @@
 psdi_data_conversion/__init__.py,sha256=urMsTqsTHTch1q4rMT9dgGnrvdPFMP9B8r-6Kr8H5sE,404
 psdi_data_conversion/app.py,sha256=VmZlIAZ_J9W6p_WUcTA_2UNmZxssmq1aT72I2d1ObDc,3606
-psdi_data_conversion/constants.py,sha256=w-P3QrS2MQm3gorqZfKqX15YhOTvqZSZ7h6pdxwlzao,7348
+psdi_data_conversion/constants.py,sha256=eXE43_9YFahoehiUV7FtqN9MKb-UpSfY2win9ic9W8I,7348
 psdi_data_conversion/converter.py,sha256=OlwGKxI8nj76wrlVzP5S7fpXb6L-Ql8-mYLYGhW81Fk,27816
-psdi_data_conversion/database.py,sha256=86jxDXNnyo44lUg78IvwmhyoZaNzNCL9crSZbzcokm4,65284
+psdi_data_conversion/database.py,sha256=7Xm5e8Wi3b2wGUh2soBZ4DdJ0PhVSXAvv1dVCXDhNQg,65685
 psdi_data_conversion/dist.py,sha256=LOcKEP7H7JA9teX1m-5awuBi69gmdhtUit7yxtCTOZ8,2293
 psdi_data_conversion/file_io.py,sha256=LvdPmnYL_7Xlcr-7LJjUbbky4gKiqTTvPRzdbtvQaJo,8794
 psdi_data_conversion/log_utility.py,sha256=CHAq-JvBnTKaE0SHK5hM5j2dTbfSli4iUc3hsf6dBhc,8789
@@ -87,8 +87,8 @@ psdi_data_conversion/testing/conversion_callbacks.py,sha256=ATR-_BsYCUN8KyOyUjfd
 psdi_data_conversion/testing/conversion_test_specs.py,sha256=PFzTZYonQ0PsZBKjcn0Hp-UPbwphT3zRH5v-VdNImmQ,27585
 psdi_data_conversion/testing/gui.py,sha256=ul7ixYANIzmOG2ZNOZmQO6wsHmGHdiBGAlw-KuoN0j8,19085
 psdi_data_conversion/testing/utils.py,sha256=A2CDiGr4Gah1eRvGwFmHt1m0F7RdXOxzCuTyYhcAIR4,26122
-psdi_data_conversion-0.2.0.dist-info/METADATA,sha256=_GG0nAM1Dm9QdA5DW9UZVPWf9izJNgwKqj7OeNfy9pU,48472
-psdi_data_conversion-0.2.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-psdi_data_conversion-0.2.0.dist-info/entry_points.txt,sha256=xL7XTzaPRr2E67WhOD1M1Q-76hB8ausQlnNiHzuZQPA,123
-psdi_data_conversion-0.2.0.dist-info/licenses/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
-psdi_data_conversion-0.2.0.dist-info/RECORD,,
+psdi_data_conversion-0.2.1.dist-info/METADATA,sha256=jv8iuV3VSQz_4NzFcG5bvTSzO5Ib7WysLqEWFYQ04NU,48538
+psdi_data_conversion-0.2.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+psdi_data_conversion-0.2.1.dist-info/entry_points.txt,sha256=xL7XTzaPRr2E67WhOD1M1Q-76hB8ausQlnNiHzuZQPA,123
+psdi_data_conversion-0.2.1.dist-info/licenses/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
+psdi_data_conversion-0.2.1.dist-info/RECORD,,