sci-chemistry/gromacs: 2020_rc1

Package-Manager: Portage-2.3.81, Repoman-2.3.20
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>

3 files changed, 23 insertions, 25 deletions

diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 9c969b74cbda..d00891752c0d 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -4,11 +4,11 @@ DIST gromacs-2019.2.tar.gz 33437869 BLAKE2B bebe4942688dace148856d4491b687b8e0fd
 DIST gromacs-2019.3.tar.gz 33441419 BLAKE2B 79319dd23982c65c7c4d8e5f633cef0c7fd99a38a4e0cc9030a3ffb0fdfc07a4fbfbcfa942896f23a143b747e044fae645498a3e6992497d1f1a7d966f80b2b0 SHA512 de9f54d095b45ea7efd1043f83a40f6c778a6e3e2067a01f48d1ce843d68d226061933ca28a3edb635b795a8ddd5ef9deb8ed1114aa3235bc8039db8ff7d0218
 DIST gromacs-2019.4.tar.gz 33444527 BLAKE2B 5a01ed0e38faade037de701b72e8d52fd5a947a23228f0b5170a170dc963b00068a6b6880dd9a3f6f2a73140a3787952741dcbcc862bc357a8be8bf5640faa16 SHA512 adc6dea187b7f3a3c13fcd39445ae45248d46d56b0102fda47b1850b83ff1fb77a3fec99d4a4124b01ed04646dab6ab67749eae1bec36d1ba6f2205855cd29f8
 DIST gromacs-2019.5.tar.gz 33445791 BLAKE2B 1e2e2764b0c8774c878abf4f32c2fa7ddd9b46f464cf1256deb48335433d92ef1b315f5534cdec9f766ae928a71361b5a4dd4a4def638269eb260ff98dbbe8bb SHA512 fdd177e4dfd29629b72bfbb4d61ff7bcdb37279f534883a9df8fd57569212fe1e9f8b8c9cec347fcc607539f31412d604d11ee3c0eb797251960435962b1bec6
-DIST gromacs-2020-beta1.tar.gz 29019829 BLAKE2B 1884e0984aa6cd8a6bf7d9c692c5f465247ed3c396a0b12fa67c1fc763d84dbeaee23905c95e902e9befe1af8617fc9dc46d7280140ce09ba1915bef58a86d0a SHA512 8992dbdd560fa5227d19f59d9a360cd9e5f0c3a1df435f43293bb044ca6414f177e04a4933b8c0f19d5121a44244a4c9c95d026f6c817fd4ba5b0e4f7b3a01a0
+DIST gromacs-2020-rc1.tar.gz 29077110 BLAKE2B 5d5e6e63bd6b4dd03b688913b2da923547daddb270bca1a7d6ab8e625c26fb1031eea65330bd2e772f958e72e5a096c662633fbc71e7ee32ad83d99dcfb09170 SHA512 9dac945c5de9be2dc79bdde4d5f4afa3f2818334437ef8b4d1c57e46bdb80a0623ed7b16e1a8100395820b7eec367ea14195d420d3564f0f4eef0c88c52e78f9
 DIST regressiontests-2018.7.tar.gz 67856738 BLAKE2B 955ae8b5e74f90fec704cf41fbd00bd8c09d754f950551fe0adfcd407db6fdb4491a3815149ea37d36c747316c79d462e823b9f6b26f2376bf90d87aad95731b SHA512 c2ff390750bd99faebcd8d5dd8ad6dbf2b00113ed888bddddf985dbf95d7f347093adb67f3c396547b3e2990de330fddb7efe83ded91a72cf97c82a1dac7e826
 DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb
 DIST regressiontests-2019.2.tar.gz 67643003 BLAKE2B 4178de5d62f194a81f97e442c10f123dc59c5e63f2078f7f07135709f3f6e530e0d237bf40264b285c084519d5ace75dfcbcddc16dc740c4f17233dc33542e45 SHA512 c1f25bc770d3f0a873c887d5563c1cd88179e81211b70ce6f5015696e6fa0b6931a8da7a449f2b223f3105b9e2e7eca67248e96fbfc2a7fd5fb360ba616f22ff
 DIST regressiontests-2019.3.tar.gz 67640462 BLAKE2B ed6c176a144e0407be66585be5d6090c31c047498bc5f48f59685108de91f2f9ddb2d22b291a15e6ffa1db848aae19b94a79c8c3d34b1067680f759a179953dd SHA512 822e905fb488ce308eb9324d93f78106da5252c773c7941d49c6162e73bdff109aeca1f0d57216c6dd6536a4c41d80013fa1cee2f5206b0c4160a3e5b4a31315
 DIST regressiontests-2019.4.tar.gz 67639728 BLAKE2B aba912863669a4a6a6a74e385f9b0974d0c0aa30d3aea7834d77c8bb3f4f59effcbe10a480e74e7aa31fe32d64ba6628d67703ca1894839ce7ddfc8da93902dc SHA512 45de03d368da4e6e5c647f3fea61d64defe6d1cbc1c4219eeac2db27559e3cea7f15f9acb3e56ab934b44ca3ae4ce199b4e4969f704776bb9f0b23f1a34ff56d
 DIST regressiontests-2019.5.tar.gz 67643634 BLAKE2B c4d9535d9a8a650869d67544ad5f367324f45e55325bb5074ece9b010f232f2f0dd97c9af97924d3f2368ed63015ca7330baff1cc681310e1439ec330b70ee8d SHA512 7c0917b76e7db35ab4e3271d523d268e0e2d858091e68ead863bfe6d1e56b381e30fdbf44f479f6e065c029e2eb27cfa0dbaa1b243f185144321aaf5084c55ce
-DIST regressiontests-2020-beta1.tar.gz 48263088 BLAKE2B 2c5cacb0ff7d5b31e639388bebc755355837242643ad6dc48b7722918328214c8271f894d956960743641eb9cd4ec9df0013ad8490b73f2006b75fc8ebefcb51 SHA512 fba198e5560c01e6239bcddaa8d574c79062684b3f94f71b06436d83da9b9efd865998cea3a1b9369938e8fec69383d3fd6278c22c7a1a72eb50cc282f4b42c2
+DIST regressiontests-2020-rc1.tar.gz 48537816 BLAKE2B f9f4cde7a29691459d36e5f3fac91e75f4ebc6d95302c760722f4731a63a5e0695c8bc5106d38bb7b7266f6bac19bcb988496b572dca3f500f6c323c72615c60 SHA512 fb082479a3f3e03aaac4653682680ba8409f42a47f6e64e2a67e497467fce28e013b4fed8f9d3a1ce2db52237eb0e92e6e5c8de9be33beb7324d855de20b6ec7
diff --git a/sci-chemistry/gromacs/gromacs-2019.5.ebuild b/sci-chemistry/gromacs/gromacs-2019.5.ebuild
index a08d3ecc9027..9b1979121862 100644
--- a/sci-chemistry/gromacs/gromacs-2019.5.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.5.ebuild
@@ -93,7 +93,7 @@ src_unpack() {
 		if use test; then
 			EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
 			EGIT_BRANCH="${EGIT_BRANCH}" \
-			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
+			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests" \
 				git-r3_src_unpack
 		fi
 	fi
diff --git a/sci-chemistry/gromacs/gromacs-2020_beta1.ebuild b/sci-chemistry/gromacs/gromacs-2020_rc1.ebuild
index a47062613711..162d64c983f5 100644
--- a/sci-chemistry/gromacs/gromacs-2020_beta1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020_rc1.ebuild
@@ -7,6 +7,8 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
 
 PYTHON_COMPAT=( python3_{5,6,7} )
 
+DISTUTILS_SINGLE_IMPL=1
+
 inherit bash-completion-r1 cmake-utils cuda distutils-r1 eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
 if [[ $PV = *9999* ]]; then
@@ -50,6 +52,7 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	${PYTHON_DEPS}
+	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -79,7 +82,7 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${P}-pytest.patch" )
+PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
 
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
@@ -87,6 +90,10 @@ pkg_pretend() {
 		die "Please switch to an openmp compatible compiler"
 }
 
+pkg_setup() {
+	python-single-r1_pkg_setup
+}
+
 src_unpack() {
 	if [[ ${PV} != *9999 ]]; then
 		default
@@ -229,6 +236,7 @@ src_configure() {
 			"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
 			-DGMX_BINARY_SUFFIX="${suffix}"
 			-DGMX_LIBS_SUFFIX="${suffix}"
+			-DGMX_PYTHON_PACKAGE=$(usex python)
 			)
 		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
 		[[ ${CHOST} != *-darwin* ]] || \
@@ -253,11 +261,6 @@ src_configure() {
 		[[ ${CHOST} != *-darwin* ]] || \
 		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
 	done
-	if use python; then
-		cd python_packaging
-		distutils-r1_src_configure
-		cd ..
-	fi
 }
 
 src_compile() {
@@ -265,6 +268,12 @@ src_compile() {
 		einfo "Compiling for ${x} precision"
 		BUILD_DIR="${WORKDIR}/${P}_${x}"\
 			cmake-utils_src_compile
+		if use python; then
+			BUILD_DIR="${WORKDIR}/${P}_${x}"\
+				cmake-utils_src_compile	python_packaging/all
+			BUILD_DIR="${WORKDIR}/${P}" \
+				distutils-r1_src_compile
+		fi
 		# not 100% necessary for rel ebuilds as available from website
 		if use doc; then
 			BUILD_DIR="${WORKDIR}/${P}_${x}"\
@@ -275,11 +284,6 @@ src_compile() {
 		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
 			cmake-utils_src_compile
 	done
-	if use python; then
-		cd python_packaging
-		distutils-r1_src_compile
-		cd ..
-	fi
 }
 
 src_test() {
@@ -287,17 +291,16 @@ src_test() {
 		BUILD_DIR="${WORKDIR}/${P}_${x}"\
 			cmake-utils_src_make check
 	done
-	if use python; then
-		cd python_packaging
-		distutils-r1_src_test
-		cd ..
-	fi
 }
 
 src_install() {
 	for x in ${GMX_DIRS}; do
 		BUILD_DIR="${WORKDIR}/${P}_${x}" \
-			cmake-utils_src_install ${GMX_PYTHON_INSTALL}
+			cmake-utils_src_install
+		if use python; then
+			BUILD_DIR="${WORKDIR}/${P}_${x}" \
+				cmake-utils_src_install	python_packaging/install
+		fi
 		if use doc; then
 			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
 		fi
@@ -310,11 +313,6 @@ src_install() {
 		insinto /usr/include/tng
 		doins src/external/tng_io/include/tng/*h
 	fi
-	if use python; then
-		cd python_packaging
-		distutils-r1_src_install
-		cd ..
-	fi
 	# drop unneeded stuff
 	rm "${ED}"/usr/bin/GMXRC* || die
 	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do