Previous changeset 2:60ad7a4f1faf (2023-02-03) Next changeset 4:0d13d09ff6b1 (2023-12-01) |
Commit message:
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit 70a4d37ecdf5d586703cfc509922311e95d3205c |
modified:
cif2cell.xml |
b |
diff -r 60ad7a4f1faf -r e5f1ac42b063 cif2cell.xml --- a/cif2cell.xml Fri Feb 03 15:38:50 2023 +0000 +++ b/cif2cell.xml Tue Jul 18 13:25:43 2023 +0000 |
[ |
@@ -4,11 +4,12 @@ <!-- version of underlying tool (PEP 440) --> <token name="@TOOL_VERSION@">2.0.0a3</token> <!-- version of this tool wrapper (integer) --> - <token name="@WRAPPER_VERSION@">1</token> + <token name="@WRAPPER_VERSION@">2</token> </macros> <creator> <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/> <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/> + <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/> <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/> </creator> <requirements> @@ -38,8 +39,16 @@ <help><![CDATA[ usage: cif2cell -f file.cif -p castep -o file.cell - Given an input .cif structure file, convert to equivalent .cell structure file. - Uses electronic structure program 'castep' + Given an input ``.cif`` structure file, convert to an equivalent ``.cell`` + structure file for use with electronic structure program CASTEP. + + .. class:: warningmark + warning + + **WARNING**: ``.cif`` files may contain errors that prevent cif2cell from running properly. + If you find that you run cif2cell and do not get a satisfactory ``.cell`` file, + please consider revising the corresponding ``.cif`` file and, if necessary, + obtaining an alternative ``.cif`` file from a suitable crystalline database. cif2cell is distributed under the GPLv3 license. This tool wrapper is distributed under the MIT license. ]]></help> |