[gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/ - gentoo-commits

From:	Alexey Shvetsov <alexxy@g.o>
To:	gentoo-commits@l.g.o
Subject:	[gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/
Date:	Tue, 12 May 2020 13:54:04
Message-Id:	`1589291595.8143bb9df09da64ba58b9046cf3ced9a1e956e6f.alexxy@gentoo`

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commit:     8143bb9df09da64ba58b9046cf3ced9a1e956e6f

2

Author:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>

3

AuthorDate: Tue May 12 13:53:00 2020 +0000

4

Commit:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>

5

CommitDate: Tue May 12 13:53:15 2020 +0000

6

URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=8143bb9d

7

8

sci-chemistry/gromacs: Version bump to 2020.2

9

10

Also added custom-cflags and fixed bash-completion

11

12

Closes: https://bugs.gentoo.org/687920

13

Closes: https://bugs.gentoo.org/711572

14

Package-Manager: Portage-2.3.99, Repoman-2.3.22

15

Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>

16

17

 sci-chemistry/gromacs/Manifest                     |  4 ++--

18

 ...acs-2020-r1.ebuild => gromacs-2020.1-r1.ebuild} | 24 +++++++++++++---------

19

 ...gromacs-2020.1.ebuild => gromacs-2020.2.ebuild} | 24 +++++++++++++---------

20

 3 files changed, 30 insertions(+), 22 deletions(-)

21

22

diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest

23

index 7cb4e19f224..85ca68f2924 100644

24

--- a/sci-chemistry/gromacs/Manifest

25

+++ b/sci-chemistry/gromacs/Manifest

26

@@ -2,9 +2,9 @@ DIST gromacs-2018.8.tar.gz 29913703 BLAKE2B 8780032305928067fbfe1559efe9eedc4d47

27

 DIST gromacs-2019.5.tar.gz 33445791 BLAKE2B 1e2e2764b0c8774c878abf4f32c2fa7ddd9b46f464cf1256deb48335433d92ef1b315f5534cdec9f766ae928a71361b5a4dd4a4def638269eb260ff98dbbe8bb SHA512 fdd177e4dfd29629b72bfbb4d61ff7bcdb37279f534883a9df8fd57569212fe1e9f8b8c9cec347fcc607539f31412d604d11ee3c0eb797251960435962b1bec6

28

 DIST gromacs-2019.6.tar.gz 33446147 BLAKE2B adc21fb6b841b06d499607f8c0166a673645ef5af0b40bd823d0fff5ea24397e6301c5e1e0070986ae1ce1deba8a42052b66da148b071c1e21f2fe3908fee275 SHA512 7c227a9539e5775d5d128ae9e872a24181d79cdcd2852b86453597987e8d7332ecec371da65d089f6e610c54aafbccc8824ce298743383dd6240719ebee692a8

29

 DIST gromacs-2020.1.tar.gz 29153989 BLAKE2B b1c0313da945c57c74040c2bcd50495b238b0e131cc4ebecd74ae0d01465b47d732ea456a52a2f9d998cd37e2bfdb93d52bd15177328c4b7a14e6b1d8bc00117 SHA512 130394ec70e5d75ea451e9fa77c4ea2dd4adb0c51cc7663ac8579972bab7a0b75d9143d0eebb21802fc93305deca8831393a8cb3f51b6d01f9477f3dadece037

30

-DIST gromacs-2020.tar.gz 28928068 BLAKE2B 72d4ff8f6b383284e61df9d3b2b53c51300f6961d4c19810670c8ee9ba2f1864d2a325e2774093b9338db785cb91a94461bf93f16cdf4caf0f690298a672d51c SHA512 15f0d58cd8d217eab39ef8e3535dec34127708797eaf6575fb340292cbee2303cd25deb84b3d4417a787076f4ae7be9e4958ec3a347a3aa9aed52ef337a4587c

31

+DIST gromacs-2020.2.tar.gz 29144614 BLAKE2B cd20b031dcec32d9a797d66f2679779077910c184702f12f12093d92e8417d42e07bfb17a8fe63e9d29a889d5f57461b5f86e11adfc26635f8d2b5a5df19473a SHA512 348c80fad93b34e6703906fec97c6c2294c0803c326d6145776b732e1c33cd58e0967ddb2ec4799e3583542c09e7a6a015e4d084d60cf97b81b3a92253cca76c

32

 DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb

33

 DIST regressiontests-2019.5.tar.gz 67643634 BLAKE2B c4d9535d9a8a650869d67544ad5f367324f45e55325bb5074ece9b010f232f2f0dd97c9af97924d3f2368ed63015ca7330baff1cc681310e1439ec330b70ee8d SHA512 7c0917b76e7db35ab4e3271d523d268e0e2d858091e68ead863bfe6d1e56b381e30fdbf44f479f6e065c029e2eb27cfa0dbaa1b243f185144321aaf5084c55ce

34

 DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036

35

 DIST regressiontests-2020.1.tar.gz 48541809 BLAKE2B 0fec2f0fb7fad0ad48bb790d7df6487e2c1931a0a2134795bf7da4a9087f0f2a3743288fc4ec057fa6b22412c2d8f312cfa3af38be8c5bea51d7a06afb5ac9f0 SHA512 664d29ce39629ed218de65179ce4a73e479d73d30bc96f5ae57624d7e4447298c6122dc09e7873b8cad458eaee0530866411fab20e009e46bf39b133e0de47e8

36

-DIST regressiontests-2020.tar.gz 48536146 BLAKE2B 9511db78b5d6a5ea431fdb73782f28dde4b94655139886c0ad519888ef3e435fe81807f158d66c1a4284cb88fe730f62d039ac23549f17d0ce5984764ef35f10 SHA512 5a35aaf6fe2f3b146c7045e9c967dc1c8bf754748cc1f2a7300193ae3f206a9f5058329380ae7b03b181410303bcd434584571e6161a75f99e52bd48f8ba1821

37

+DIST regressiontests-2020.2.tar.gz 48539492 BLAKE2B 08222ec18e70f551194fc0a060facda394c0d9999e162dace06029aa5f36e7237aeb2468a80d1198257a45fb076f8f633a7279a85976484900bf4154176aa070 SHA512 3066d92a59dafade78807612681d82a7b8a0bd9b74fa7e8784063a908418c55b4427482dc7feb261ff6981fabb2d64a800d3e90ed647ab45e201f4847347bac7

38

39

diff --git a/sci-chemistry/gromacs/gromacs-2020-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.1-r1.ebuild

40

similarity index 93%

41

rename from sci-chemistry/gromacs/gromacs-2020-r1.ebuild

42

rename to sci-chemistry/gromacs/gromacs-2020.1-r1.ebuild

43

index a2dcda755c8..fab120420b2 100644

44

--- a/sci-chemistry/gromacs/gromacs-2020-r1.ebuild

45

+++ b/sci-chemistry/gromacs/gromacs-2020.1-r1.ebuild

46

@@ -5,7 +5,7 @@ EAPI=7

47

48

 CMAKE_MAKEFILE_GENERATOR="ninja"

49

50

-PYTHON_COMPAT=( python3_{6,7} )

51

+PYTHON_COMPAT=( python3_{6,7,8} )

52

53

 DISTUTILS_SINGLE_IMPL=1

54

55

@@ -34,7 +34,7 @@ HOMEPAGE="http://www.gromacs.org/"

56

 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib

57

 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"

58

 SLOT="0/${PV}"

59

-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"

60

+IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"

61

62

 CDEPEND="

63

 	X? (

64

@@ -159,13 +159,17 @@ src_prepare() {

65

 src_configure() {

66

 	local mycmakeargs_pre=( ) extra fft_opts=( )

67

68

-	#go from slowest to fastest acceleration

69

-	local acce="None"

70

-	use cpu_flags_x86_sse2 && acce="SSE2"

71

-	use cpu_flags_x86_sse4_1 && acce="SSE4.1"

72

-	use cpu_flags_x86_fma4 && acce="AVX_128_FMA"

73

-	use cpu_flags_x86_avx && acce="AVX_256"

74

-	use cpu_flags_x86_avx2 && acce="AVX2_256"

75

+	if use custom-cflags; then

76

+		#go from slowest to fastest acceleration

77

+		local acce="None"

78

+		use cpu_flags_x86_sse2 && acce="SSE2"

79

+		use cpu_flags_x86_sse4_1 && acce="SSE4.1"

80

+		use cpu_flags_x86_fma4 && acce="AVX_128_FMA"

81

+		use cpu_flags_x86_avx && acce="AVX_256"

82

+		use cpu_flags_x86_avx2 && acce="AVX2_256"

83

+	else

84

+		strip-flags

85

+	fi

86

87

 	#to create man pages, build tree binaries are executed (bug #398437)

88

 	[[ ${CHOST} = *-darwin* ]] && \

89

@@ -320,7 +324,7 @@ src_install() {

90

 	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do

91

 		local n=${x##*/gmx-completion-}

92

 		n="${n%.bash}"

93

-		cat "${ED}"/usr/bin/gmx-completion-gmx.bash "$x" > "${T}/${n}" || die

94

+		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die

95

 		newbashcomp "${T}"/"${n}" "${n}"

96

 	done

97

 	rm "${ED}"/usr/bin/gmx-completion*.bash || die

98

99

diff --git a/sci-chemistry/gromacs/gromacs-2020.1.ebuild b/sci-chemistry/gromacs/gromacs-2020.2.ebuild

100

similarity index 93%

101

rename from sci-chemistry/gromacs/gromacs-2020.1.ebuild

102

rename to sci-chemistry/gromacs/gromacs-2020.2.ebuild

103

index a2dcda755c8..fab120420b2 100644

104

--- a/sci-chemistry/gromacs/gromacs-2020.1.ebuild

105

+++ b/sci-chemistry/gromacs/gromacs-2020.2.ebuild

106

@@ -5,7 +5,7 @@ EAPI=7

107

108

 CMAKE_MAKEFILE_GENERATOR="ninja"

109

110

-PYTHON_COMPAT=( python3_{6,7} )

111

+PYTHON_COMPAT=( python3_{6,7,8} )

112

113

 DISTUTILS_SINGLE_IMPL=1

114

115

@@ -34,7 +34,7 @@ HOMEPAGE="http://www.gromacs.org/"

116

 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib

117

 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"

118

 SLOT="0/${PV}"

119

-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"

120

+IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"

121

122

 CDEPEND="

123

 	X? (

124

@@ -159,13 +159,17 @@ src_prepare() {

125

 src_configure() {

126

 	local mycmakeargs_pre=( ) extra fft_opts=( )

127

128

-	#go from slowest to fastest acceleration

129

-	local acce="None"

130

-	use cpu_flags_x86_sse2 && acce="SSE2"

131

-	use cpu_flags_x86_sse4_1 && acce="SSE4.1"

132

-	use cpu_flags_x86_fma4 && acce="AVX_128_FMA"

133

-	use cpu_flags_x86_avx && acce="AVX_256"

134

-	use cpu_flags_x86_avx2 && acce="AVX2_256"

135

+	if use custom-cflags; then

136

+		#go from slowest to fastest acceleration

137

+		local acce="None"

138

+		use cpu_flags_x86_sse2 && acce="SSE2"

139

+		use cpu_flags_x86_sse4_1 && acce="SSE4.1"

140

+		use cpu_flags_x86_fma4 && acce="AVX_128_FMA"

141

+		use cpu_flags_x86_avx && acce="AVX_256"

142

+		use cpu_flags_x86_avx2 && acce="AVX2_256"

143

+	else

144

+		strip-flags

145

+	fi

146

147

 	#to create man pages, build tree binaries are executed (bug #398437)

148

 	[[ ${CHOST} = *-darwin* ]] && \

149

@@ -320,7 +324,7 @@ src_install() {

150

 	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do

151

 		local n=${x##*/gmx-completion-}

152

 		n="${n%.bash}"

153

-		cat "${ED}"/usr/bin/gmx-completion-gmx.bash "$x" > "${T}/${n}" || die

154

+		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die

155

 		newbashcomp "${T}"/"${n}" "${n}"

156

 	done

157

 	rm "${ED}"/usr/bin/gmx-completion*.bash || die

1	commit: 8143bb9df09da64ba58b9046cf3ced9a1e956e6f
2	Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
3	AuthorDate: Tue May 12 13:53:00 2020 +0000
4	Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
5	CommitDate: Tue May 12 13:53:15 2020 +0000
6	URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=8143bb9d
7
8	sci-chemistry/gromacs: Version bump to 2020.2
9
10	Also added custom-cflags and fixed bash-completion
11
12	Closes: https://bugs.gentoo.org/687920
13	Closes: https://bugs.gentoo.org/711572
14	Package-Manager: Portage-2.3.99, Repoman-2.3.22
15	Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
16
17	sci-chemistry/gromacs/Manifest \| 4 ++--
18	...acs-2020-r1.ebuild => gromacs-2020.1-r1.ebuild} \| 24 +++++++++++++---------
19	...gromacs-2020.1.ebuild => gromacs-2020.2.ebuild} \| 24 +++++++++++++---------
20	3 files changed, 30 insertions(+), 22 deletions(-)
21
22	diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
23	index 7cb4e19f224..85ca68f2924 100644
24	--- a/sci-chemistry/gromacs/Manifest
25	+++ b/sci-chemistry/gromacs/Manifest
26	@@ -2,9 +2,9 @@ DIST gromacs-2018.8.tar.gz 29913703 BLAKE2B 8780032305928067fbfe1559efe9eedc4d47
27	DIST gromacs-2019.5.tar.gz 33445791 BLAKE2B 1e2e2764b0c8774c878abf4f32c2fa7ddd9b46f464cf1256deb48335433d92ef1b315f5534cdec9f766ae928a71361b5a4dd4a4def638269eb260ff98dbbe8bb SHA512 fdd177e4dfd29629b72bfbb4d61ff7bcdb37279f534883a9df8fd57569212fe1e9f8b8c9cec347fcc607539f31412d604d11ee3c0eb797251960435962b1bec6
28	DIST gromacs-2019.6.tar.gz 33446147 BLAKE2B adc21fb6b841b06d499607f8c0166a673645ef5af0b40bd823d0fff5ea24397e6301c5e1e0070986ae1ce1deba8a42052b66da148b071c1e21f2fe3908fee275 SHA512 7c227a9539e5775d5d128ae9e872a24181d79cdcd2852b86453597987e8d7332ecec371da65d089f6e610c54aafbccc8824ce298743383dd6240719ebee692a8
29	DIST gromacs-2020.1.tar.gz 29153989 BLAKE2B b1c0313da945c57c74040c2bcd50495b238b0e131cc4ebecd74ae0d01465b47d732ea456a52a2f9d998cd37e2bfdb93d52bd15177328c4b7a14e6b1d8bc00117 SHA512 130394ec70e5d75ea451e9fa77c4ea2dd4adb0c51cc7663ac8579972bab7a0b75d9143d0eebb21802fc93305deca8831393a8cb3f51b6d01f9477f3dadece037
30	-DIST gromacs-2020.tar.gz 28928068 BLAKE2B 72d4ff8f6b383284e61df9d3b2b53c51300f6961d4c19810670c8ee9ba2f1864d2a325e2774093b9338db785cb91a94461bf93f16cdf4caf0f690298a672d51c SHA512 15f0d58cd8d217eab39ef8e3535dec34127708797eaf6575fb340292cbee2303cd25deb84b3d4417a787076f4ae7be9e4958ec3a347a3aa9aed52ef337a4587c
31	+DIST gromacs-2020.2.tar.gz 29144614 BLAKE2B cd20b031dcec32d9a797d66f2679779077910c184702f12f12093d92e8417d42e07bfb17a8fe63e9d29a889d5f57461b5f86e11adfc26635f8d2b5a5df19473a SHA512 348c80fad93b34e6703906fec97c6c2294c0803c326d6145776b732e1c33cd58e0967ddb2ec4799e3583542c09e7a6a015e4d084d60cf97b81b3a92253cca76c
32	DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb
33	DIST regressiontests-2019.5.tar.gz 67643634 BLAKE2B c4d9535d9a8a650869d67544ad5f367324f45e55325bb5074ece9b010f232f2f0dd97c9af97924d3f2368ed63015ca7330baff1cc681310e1439ec330b70ee8d SHA512 7c0917b76e7db35ab4e3271d523d268e0e2d858091e68ead863bfe6d1e56b381e30fdbf44f479f6e065c029e2eb27cfa0dbaa1b243f185144321aaf5084c55ce
34	DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036
35	DIST regressiontests-2020.1.tar.gz 48541809 BLAKE2B 0fec2f0fb7fad0ad48bb790d7df6487e2c1931a0a2134795bf7da4a9087f0f2a3743288fc4ec057fa6b22412c2d8f312cfa3af38be8c5bea51d7a06afb5ac9f0 SHA512 664d29ce39629ed218de65179ce4a73e479d73d30bc96f5ae57624d7e4447298c6122dc09e7873b8cad458eaee0530866411fab20e009e46bf39b133e0de47e8
36	-DIST regressiontests-2020.tar.gz 48536146 BLAKE2B 9511db78b5d6a5ea431fdb73782f28dde4b94655139886c0ad519888ef3e435fe81807f158d66c1a4284cb88fe730f62d039ac23549f17d0ce5984764ef35f10 SHA512 5a35aaf6fe2f3b146c7045e9c967dc1c8bf754748cc1f2a7300193ae3f206a9f5058329380ae7b03b181410303bcd434584571e6161a75f99e52bd48f8ba1821
37	+DIST regressiontests-2020.2.tar.gz 48539492 BLAKE2B 08222ec18e70f551194fc0a060facda394c0d9999e162dace06029aa5f36e7237aeb2468a80d1198257a45fb076f8f633a7279a85976484900bf4154176aa070 SHA512 3066d92a59dafade78807612681d82a7b8a0bd9b74fa7e8784063a908418c55b4427482dc7feb261ff6981fabb2d64a800d3e90ed647ab45e201f4847347bac7
38
39	diff --git a/sci-chemistry/gromacs/gromacs-2020-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.1-r1.ebuild
40	similarity index 93%
41	rename from sci-chemistry/gromacs/gromacs-2020-r1.ebuild
42	rename to sci-chemistry/gromacs/gromacs-2020.1-r1.ebuild
43	index a2dcda755c8..fab120420b2 100644
44	--- a/sci-chemistry/gromacs/gromacs-2020-r1.ebuild
45	+++ b/sci-chemistry/gromacs/gromacs-2020.1-r1.ebuild
46	@@ -5,7 +5,7 @@ EAPI=7
47
48	CMAKE_MAKEFILE_GENERATOR="ninja"
49
50	-PYTHON_COMPAT=( python3_{6,7} )
51	+PYTHON_COMPAT=( python3_{6,7,8} )
52
53	DISTUTILS_SINGLE_IMPL=1
54
55	@@ -34,7 +34,7 @@ HOMEPAGE="http://www.gromacs.org/"
56	# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
57	LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
58	SLOT="0/${PV}"
59	-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
60	+IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
61
62	CDEPEND="
63	X? (
64	@@ -159,13 +159,17 @@ src_prepare() {
65	src_configure() {
66	local mycmakeargs_pre=( ) extra fft_opts=( )
67
68	- #go from slowest to fastest acceleration
69	- local acce="None"
70	- use cpu_flags_x86_sse2 && acce="SSE2"
71	- use cpu_flags_x86_sse4_1 && acce="SSE4.1"
72	- use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
73	- use cpu_flags_x86_avx && acce="AVX_256"
74	- use cpu_flags_x86_avx2 && acce="AVX2_256"
75	+ if use custom-cflags; then
76	+ #go from slowest to fastest acceleration
77	+ local acce="None"
78	+ use cpu_flags_x86_sse2 && acce="SSE2"
79	+ use cpu_flags_x86_sse4_1 && acce="SSE4.1"
80	+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
81	+ use cpu_flags_x86_avx && acce="AVX_256"
82	+ use cpu_flags_x86_avx2 && acce="AVX2_256"
83	+ else
84	+ strip-flags
85	+ fi
86
87	#to create man pages, build tree binaries are executed (bug #398437)
88	[[ ${CHOST} = -darwin ]] && \
89	@@ -320,7 +324,7 @@ src_install() {
90	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
91	local n=${x##*/gmx-completion-}
92	n="${n%.bash}"
93	- cat "${ED}"/usr/bin/gmx-completion-gmx.bash "$x" > "${T}/${n}" \|\| die
94	+ cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" \|\| die
95	newbashcomp "${T}"/"${n}" "${n}"
96	done
97	rm "${ED}"/usr/bin/gmx-completion*.bash \|\| die
98
99	diff --git a/sci-chemistry/gromacs/gromacs-2020.1.ebuild b/sci-chemistry/gromacs/gromacs-2020.2.ebuild
100	similarity index 93%
101	rename from sci-chemistry/gromacs/gromacs-2020.1.ebuild
102	rename to sci-chemistry/gromacs/gromacs-2020.2.ebuild
103	index a2dcda755c8..fab120420b2 100644
104	--- a/sci-chemistry/gromacs/gromacs-2020.1.ebuild
105	+++ b/sci-chemistry/gromacs/gromacs-2020.2.ebuild
106	@@ -5,7 +5,7 @@ EAPI=7
107
108	CMAKE_MAKEFILE_GENERATOR="ninja"
109
110	-PYTHON_COMPAT=( python3_{6,7} )
111	+PYTHON_COMPAT=( python3_{6,7,8} )
112
113	DISTUTILS_SINGLE_IMPL=1
114
115	@@ -34,7 +34,7 @@ HOMEPAGE="http://www.gromacs.org/"
116	# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
117	LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
118	SLOT="0/${PV}"
119	-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
120	+IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
121
122	CDEPEND="
123	X? (
124	@@ -159,13 +159,17 @@ src_prepare() {
125	src_configure() {
126	local mycmakeargs_pre=( ) extra fft_opts=( )
127
128	- #go from slowest to fastest acceleration
129	- local acce="None"
130	- use cpu_flags_x86_sse2 && acce="SSE2"
131	- use cpu_flags_x86_sse4_1 && acce="SSE4.1"
132	- use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
133	- use cpu_flags_x86_avx && acce="AVX_256"
134	- use cpu_flags_x86_avx2 && acce="AVX2_256"
135	+ if use custom-cflags; then
136	+ #go from slowest to fastest acceleration
137	+ local acce="None"
138	+ use cpu_flags_x86_sse2 && acce="SSE2"
139	+ use cpu_flags_x86_sse4_1 && acce="SSE4.1"
140	+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
141	+ use cpu_flags_x86_avx && acce="AVX_256"
142	+ use cpu_flags_x86_avx2 && acce="AVX2_256"
143	+ else
144	+ strip-flags
145	+ fi
146
147	#to create man pages, build tree binaries are executed (bug #398437)
148	[[ ${CHOST} = -darwin ]] && \
149	@@ -320,7 +324,7 @@ src_install() {
150	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
151	local n=${x##*/gmx-completion-}
152	n="${n%.bash}"
153	- cat "${ED}"/usr/bin/gmx-completion-gmx.bash "$x" > "${T}/${n}" \|\| die
154	+ cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" \|\| die
155	newbashcomp "${T}"/"${n}" "${n}"
156	done
157	rm "${ED}"/usr/bin/gmx-completion*.bash \|\| die

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