1 files changed, 44 insertions, 0 deletions
diff --git a/sci-chemistry/chemex/chemex-2024.05.3-r1.ebuild b/sci-chemistry/chemex/chemex-2024.05.3-r1.ebuild
new file mode 100644
index 000000000000..87646d2c3045
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+++ b/sci-chemistry/chemex/chemex-2024.05.3-r1.ebuild
@@ -0,0 +1,44 @@
+# Copyright 1999-2024 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+DISTUTILS_SINGLE_IMPL="yes"
+DISTUTILS_USE_PEP517=pdm-backend
+PYTHON_COMPAT=( python3_{11..12} )
+
+inherit distutils-r1
+
+DESCRIPTION="Program to fit chemical exchange induced shift and relaxation data"
+HOMEPAGE="https://github.com/gbouvignies/chemex"
+SRC_URI="https://github.com/gbouvignies/ChemEx/archive/refs/tags/v${PV/_p/-dev}.tar.gz -> ${P}.tar.gz"
+S="${WORKDIR}/ChemEx-${PV/_p/-dev}"
+
+LICENSE="BSD"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="test"
+
+#RESTRICT="!test? ( test )"
+# FIXME: Restrict until tests are readded https://github.com/gbouvignies/ChemEx/issues/51
+RESTRICT="test"
+
+RDEPEND="
+	$(python_gen_cond_dep '
+		>=dev-python/annotated-types-0.6.0[${PYTHON_USEDEP}]
+		>=dev-python/cachetools-5.3.3[${PYTHON_USEDEP}]
+		>=dev-python/emcee-3.1.4[${PYTHON_USEDEP}]
+		>=dev-python/lmfit-1.2.2[${PYTHON_USEDEP}]
+		>=dev-python/matplotlib-3.8.4[${PYTHON_USEDEP}]
+		>=dev-python/numpy-1.26.4[${PYTHON_USEDEP}]
+		>=dev-python/pydantic-2.6.4[${PYTHON_USEDEP}]
+		>=dev-python/rapidfuzz-3.7.0[${PYTHON_USEDEP}]
+		>=dev-python/rich-13.7.1[${PYTHON_USEDEP}]
+		>=dev-python/scipy-1.13.0[${PYTHON_USEDEP}]
+	')
+"
+DEPEND="${RDEPEND}"
+
+distutils_enable_tests pytest
+
+export PDM_BUILD_SCM_VERSION=${PV}