[rpms/atomes] f45: Initial import (fedora#2130607).

[rpms/atomes] f45: Initial import (fedora#2130607).

[@ 2026-06-11 9:26 UTC (permalink / raw)]

A new commit has been pushed.

Repo   : rpms/atomes
Branch : f45
Commit : 3b7fcfcde1da64725df73366b14bdd61c1158584
Author : Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>
Date   : 2023-04-14T22:34:38+02:00
Stats  : +119/-1 in 4 file(s)
URL    : https://src.fedoraproject.org/rpms/atomes/c/3b7fcfcde1da64725df73366b14bdd61c1158584?branch=f45

Log:
Initial import (fedora#2130607).

---
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..e161acf
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1 @@
+/v1.1.11.tar.gz

diff --git a/README.md b/README.md
index 63de1a2..5bacdc5 100644
--- a/README.md
+++ b/README.md
@@ -1,3 +1,29 @@
 # atomes
 
-The atomes package
+[Atomes][atomes] is a Free (Open Source) cross-platform toolbox developed to analyze, to visualize and to edit/create three-dimensional atomistic models.
+It offers a workspace that allows to have many projects opened simultaneously.
+
+The different projects in the workspace can exchange data: analysis results, atomic coordinates ...
+Atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes:
+
+- Classical MD : [DLPOLY][dlpoly] and [LAMMPS][lammps]
+- ab-initio MD : [CPMD][cpmd] and [CP2K][cp2k]
+- QM-MM MD : [CPMD][cpmd] and [CP2K][cp2k]
+
+To prepare the input filles for these calculations is likely to be the key, and most complicated step towards MD simulations. Atomes offers a user-friendly assistant to help and guide the user step by step to achieve this crucial step.
+
+# Features
+
+  - Analysis of 3D atomistic model: neutron and x-rays diffraction, rings statistics, chain statistics, bond order, MSD ...
+  - Visualization: measures, coordination polyhedras, advanced coloring, advanced design
+  - Edition: molecular library, crystal builder, cell edition, surface creation and passivation ...
+  - MD input preparation: 
+	- Classical MD: [DLPOLY][dlpoly] and [LAMMPS][lammps]
+	- ab-initio MD: [CPMD][cpmd] and [CP2K][cp2k]
+	- QM-MM MD: [CPMD][cpmd] and [CP2K][cp2k]
+
+[atomes]:https://atomes.ipcms.fr/
+[dlpoly]:https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx
+[lammps]:https://lammps.sandia.gov/
+[cpmd]:http://www.cpmd.org
+[cp2k]:http://cp2k.berlios.de

diff --git a/atomes.spec b/atomes.spec
new file mode 100644
index 0000000..46345cb
--- /dev/null
+++ b/atomes.spec
@@ -0,0 +1,90 @@
+Name:           atomes
+%global upname Atomes-GNU
+Version:        1.1.11
+Release:        8%{?dist}
+Summary:        An atomistic toolbox
+License:        AGPL-3.0-or-later
+Source0:        https://github.com/Slookeur/%{upname}/archive/refs/tags/v%{version}.tar.gz
+# Source1:        ./v%%{version}.tar.gz.asc
+# Source2:        %%{name}.gpg
+URL:            https://%{name}.ipcms.fr/
+
+BuildRequires: gnupg2
+BuildRequires: make
+BuildRequires: automake
+BuildRequires: autoconf
+BuildRequires: pkgconf-pkg-config
+BuildRequires: gcc
+BuildRequires: gcc-gfortran
+BuildRequires: libgfortran
+BuildRequires: desktop-file-utils
+BuildRequires: libappstream-glib
+
+# pkg-config 
+BuildRequires: pkgconfig(gtk+-3.0)
+BuildRequires: pkgconfig(libxml-2.0)
+BuildRequires: pkgconfig(pangoft2)
+BuildRequires: pkgconfig(glu)
+BuildRequires: pkgconfig(epoxy)
+BuildRequires: pkgconfig(libavutil)
+BuildRequires: pkgconfig(libavcodec)
+BuildRequires: pkgconfig(libavformat)
+BuildRequires: pkgconfig(libswscale)
+
+# Runtime requirements
+Requires: gtk3
+Requires: mesa-libGLU
+
+Provides: %{name} = %{version}-%{release}
+
+%description
+Atomes: a toolbox to analyze, to visualize 
+and to create/edit three-dimensional atomistic models.
+It offers a workspace that allows to have many projects opened simultaneously.
+The different projects in the workspace can exchange data: 
+analysis results, atomic coordinates...
+Atomes also provides an advanced input preparation system 
+for further calculations using well known molecular dynamics codes:
+
+    Classical MD: DLPOLY and LAMMPS
+    ab-initio MD: CPMD and CP2K
+    QM-MM MD: CPMD and CP2K
+
+To prepare the input files for these calculations is likely to be the key, 
+and most complicated step towards MD simulations.
+Atomes offers a user-friendly assistant to help and guide the scientist
+step by step to achieve this crucial step.
+
+%prep
+# %%{gpgverify} --keyring='%%{SOURCE2}' --signature='%%{SOURCE1}' --data='%%{SOURCE0}'
+%autosetup -n %{upname}-%{version}
+
+%build
+%configure
+#make %%{?_smp_mflags}
+%make_build
+
+%install
+%make_install
+
+%check
+desktop-file-validate %{buildroot}/%{_datadir}/applications/%{name}.desktop
+appstream-util validate-relax --nonet %{buildroot}%{_metainfodir}/fr.ipcms.%{name}.appdata.xml
+
+%files
+%license COPYING
+%{_bindir}/%{name}
+%{_datadir}/doc/%{name}/
+%{_mandir}/man1/%{name}.1*
+%{_datadir}/%{name}/
+%{_datadir}/bash-completion/completions/%{name}
+%{_datadir}/applications/%{name}.desktop
+%{_datadir}/mime/packages/%{name}-mime.xml
+%{_datadir}/pixmaps/%{name}.svg
+%{_datadir}/pixmaps/%{name}-workspace.svg
+%{_datadir}/pixmaps/%{name}-project.svg
+%{_metainfodir}/fr.ipcms.%{name}.appdata.xml
+
+%changelog
+* Fri Apr 14 2023 Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr> - 1.1.11-8
+- Initial Fedora commit

diff --git a/sources b/sources
new file mode 100644
index 0000000..9709323
--- /dev/null
+++ b/sources
@@ -0,0 +1 @@
+SHA512 (v1.1.11.tar.gz) = b685d2b7cc7b5d1f8b3ce0f3ec79cfe3aa5163369cbc660456dd4ede6482ac31859764d3bd2c9edf405dca19f985af04bfa4faa80432fb79e175968f5db1f3bb