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

2023-09-17 Thread Pacho Ramos 
commit: 0e8702a1696810a53773169ab26bf212fc7b7de0
Author: Pacho Ramos  gentoo  org>
AuthorDate: Sun Sep 17 16:10:00 2023 +
Commit: Pacho Ramos  gentoo  org>
CommitDate: Sun Sep 17 16:29:25 2023 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=0e8702a1

sci-chemistry/GromacsWrapper: drop 0.8.2

Signed-off-by: Pacho Ramos  gentoo.org>

 .../GromacsWrapper/GromacsWrapper-0.8.2.ebuild | 40 --
 sci-chemistry/GromacsWrapper/Manifest  |  1 -
 2 files changed, 41 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
deleted file mode 100644
index cf12f39f51df..
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
+++ /dev/null
@@ -1,40 +0,0 @@
-# Copyright 1999-2023 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-PYTHON_COMPAT=( python3_{9..11} )
-DISTUTILS_USE_PEP517=setuptools
-
-if [[ ${PV} = ** ]]; then
-   scm_eclass=git-r3
-   EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git;
-   EGIT_BRANCH="develop"
-   SRC_URI=""
-else
-   scm_eclass=vcs-snapshot
-   
SRC_URI="https://github.com/Becksteinlab/${PN}/archive/release-${PV}.tar.gz -> 
${P}.tar.gz"
-   KEYWORDS="~amd64 ~x86"
-fi
-
-inherit distutils-r1 ${scm_eclass}
-
-DESCRIPTION="Python framework for Gromacs"
-HOMEPAGE="https://gromacswrapper.readthedocs.io;
-
-LICENSE="GPL-3 LGPL-3"
-SLOT="0"
-IUSE=""
-
-RDEPEND="
-   dev-python/six[${PYTHON_USEDEP}]
-   dev-python/numpy[${PYTHON_USEDEP}]
-   dev-python/matplotlib[${PYTHON_USEDEP}]
-   sci-libs/numkit[${PYTHON_USEDEP}]
-"
-BDEPEND="
-   ${RDEPEND}
-   test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
-"
-
-distutils_enable_tests pytest

diff --git a/sci-chemistry/GromacsWrapper/Manifest 
b/sci-chemistry/GromacsWrapper/Manifest
index d6ee7a0cfe65..73c27f10a076 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1,3 +1,2 @@
-DIST GromacsWrapper-0.8.2.tar.gz 1954926 BLAKE2B 
c05995667f925a7519e07e59519e985693effa2fd511d228d236bff978d05430d422003e1360f9fda26564e40bb69183ae8e9b7334e0427c2b177f019df38a6a
 SHA512 
b8a3e7da43eaabaf0fe12f4c06ff80f018847f9386c16eb66c96b3840c66b79d02ee47e675c08ed81df0ef495261c3b557d64c62caac0e484f661ef6b3a5be73
 DIST GromacsWrapper-0.8.4.tar.gz 1955167 BLAKE2B 
59f0301263eefaa4d7c139b34a48172c218a76f0f9488477d6203d9cd732098468dae5a73ff46aa74eb2b4433268c77bc265e506129e4c14a357042453d5f97f
 SHA512 
822edc33c77ca4dbfbc1e4172686744345ed3c0d2305f4b19abab15576a1433bbb3b23b96f637398ad4f72cd5414d96ee531ab4a329d3acb462d90b95437a6a5
 DIST GromacsWrapper-0.8.5.tar.gz 1958570 BLAKE2B 
b8f79721a7566117206818144fc7087c4634d7fb71c77abef63dd9565a0655ce6b4a259ea5bf9cb3b5bc13df8f428f58e514f7871192d27a6d463e758e27f4b3
 SHA512 
8800afdbe92edad35df58e825546797ede1738b9029df0fb57a96e377d7be94f3d21fe1df9d5cb4490d12b984972d63d87e673d3d33af60a7dc8d0453574a5c6

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

2023-09-17 Thread Pacho Ramos 
commit: dde2c49ecaeccc7ce8fd503f2aa14b2e9247ea5c
Author: Pacho Ramos  gentoo  org>
AuthorDate: Sun Sep 17 16:09:55 2023 +
Commit: Pacho Ramos  gentoo  org>
CommitDate: Sun Sep 17 16:29:25 2023 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=dde2c49e

sci-chemistry/GromacsWrapper: add 0.8.5

Signed-off-by: Pacho Ramos  gentoo.org>

 .../GromacsWrapper/GromacsWrapper-0.8.5.ebuild | 40 ++
 sci-chemistry/GromacsWrapper/Manifest  |  1 +
 2 files changed, 41 insertions(+)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.5.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.5.ebuild
new file mode 100644
index ..e5c508fd6ca1
--- /dev/null
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.5.ebuild
@@ -0,0 +1,40 @@
+# Copyright 1999-2023 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{9..11} )
+DISTUTILS_USE_PEP517=setuptools
+
+if [[ ${PV} = ** ]]; then
+   scm_eclass=git-r3
+   EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git;
+   EGIT_BRANCH="develop"
+   SRC_URI=""
+else
+   scm_eclass=vcs-snapshot
+   
SRC_URI="https://github.com/Becksteinlab/${PN}/archive/release-${PV}.tar.gz -> 
${P}.tar.gz"
+   KEYWORDS="~amd64 ~x86"
+fi
+
+inherit distutils-r1 ${scm_eclass}
+
+DESCRIPTION="Python framework for Gromacs"
+HOMEPAGE="https://gromacswrapper.readthedocs.io;
+
+LICENSE="GPL-3 LGPL-3"
+SLOT="0"
+IUSE=""
+
+RDEPEND="
+   dev-python/six[${PYTHON_USEDEP}]
+   dev-python/numpy[${PYTHON_USEDEP}]
+   dev-python/matplotlib[${PYTHON_USEDEP}]
+   sci-libs/numkit[${PYTHON_USEDEP}]
+"
+BDEPEND="
+   ${RDEPEND}
+   test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
+"
+
+distutils_enable_tests pytest

diff --git a/sci-chemistry/GromacsWrapper/Manifest 
b/sci-chemistry/GromacsWrapper/Manifest
index 413b6307fb54..d6ee7a0cfe65 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1,2 +1,3 @@
 DIST GromacsWrapper-0.8.2.tar.gz 1954926 BLAKE2B 
c05995667f925a7519e07e59519e985693effa2fd511d228d236bff978d05430d422003e1360f9fda26564e40bb69183ae8e9b7334e0427c2b177f019df38a6a
 SHA512 
b8a3e7da43eaabaf0fe12f4c06ff80f018847f9386c16eb66c96b3840c66b79d02ee47e675c08ed81df0ef495261c3b557d64c62caac0e484f661ef6b3a5be73
 DIST GromacsWrapper-0.8.4.tar.gz 1955167 BLAKE2B 
59f0301263eefaa4d7c139b34a48172c218a76f0f9488477d6203d9cd732098468dae5a73ff46aa74eb2b4433268c77bc265e506129e4c14a357042453d5f97f
 SHA512 
822edc33c77ca4dbfbc1e4172686744345ed3c0d2305f4b19abab15576a1433bbb3b23b96f637398ad4f72cd5414d96ee531ab4a329d3acb462d90b95437a6a5
+DIST GromacsWrapper-0.8.5.tar.gz 1958570 BLAKE2B 
b8f79721a7566117206818144fc7087c4634d7fb71c77abef63dd9565a0655ce6b4a259ea5bf9cb3b5bc13df8f428f58e514f7871192d27a6d463e758e27f4b3
 SHA512 
8800afdbe92edad35df58e825546797ede1738b9029df0fb57a96e377d7be94f3d21fe1df9d5cb4490d12b984972d63d87e673d3d33af60a7dc8d0453574a5c6

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

2023-06-19 Thread Pacho Ramos 
commit: ea0092118654e1e058a6d2b7f35687885e176ec8
Author: Pacho Ramos  gentoo  org>
AuthorDate: Mon Jun 19 13:48:34 2023 +
Commit: Pacho Ramos  gentoo  org>
CommitDate: Mon Jun 19 14:00:19 2023 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=ea009211

sci-chemistry/GromacsWrapper: add 0.8.4

Signed-off-by: Pacho Ramos  gentoo.org>

 .../GromacsWrapper/GromacsWrapper-0.8.4.ebuild | 40 ++
 sci-chemistry/GromacsWrapper/Manifest  |  1 +
 2 files changed, 41 insertions(+)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.4.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.4.ebuild
new file mode 100644
index ..e5c508fd6ca1
--- /dev/null
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.4.ebuild
@@ -0,0 +1,40 @@
+# Copyright 1999-2023 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{9..11} )
+DISTUTILS_USE_PEP517=setuptools
+
+if [[ ${PV} = ** ]]; then
+   scm_eclass=git-r3
+   EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git;
+   EGIT_BRANCH="develop"
+   SRC_URI=""
+else
+   scm_eclass=vcs-snapshot
+   
SRC_URI="https://github.com/Becksteinlab/${PN}/archive/release-${PV}.tar.gz -> 
${P}.tar.gz"
+   KEYWORDS="~amd64 ~x86"
+fi
+
+inherit distutils-r1 ${scm_eclass}
+
+DESCRIPTION="Python framework for Gromacs"
+HOMEPAGE="https://gromacswrapper.readthedocs.io;
+
+LICENSE="GPL-3 LGPL-3"
+SLOT="0"
+IUSE=""
+
+RDEPEND="
+   dev-python/six[${PYTHON_USEDEP}]
+   dev-python/numpy[${PYTHON_USEDEP}]
+   dev-python/matplotlib[${PYTHON_USEDEP}]
+   sci-libs/numkit[${PYTHON_USEDEP}]
+"
+BDEPEND="
+   ${RDEPEND}
+   test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
+"
+
+distutils_enable_tests pytest

diff --git a/sci-chemistry/GromacsWrapper/Manifest 
b/sci-chemistry/GromacsWrapper/Manifest
index 38f5f6269fbc..413b6307fb54 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1 +1,2 @@
 DIST GromacsWrapper-0.8.2.tar.gz 1954926 BLAKE2B 
c05995667f925a7519e07e59519e985693effa2fd511d228d236bff978d05430d422003e1360f9fda26564e40bb69183ae8e9b7334e0427c2b177f019df38a6a
 SHA512 
b8a3e7da43eaabaf0fe12f4c06ff80f018847f9386c16eb66c96b3840c66b79d02ee47e675c08ed81df0ef495261c3b557d64c62caac0e484f661ef6b3a5be73
+DIST GromacsWrapper-0.8.4.tar.gz 1955167 BLAKE2B 
59f0301263eefaa4d7c139b34a48172c218a76f0f9488477d6203d9cd732098468dae5a73ff46aa74eb2b4433268c77bc265e506129e4c14a357042453d5f97f
 SHA512 
822edc33c77ca4dbfbc1e4172686744345ed3c0d2305f4b19abab15576a1433bbb3b23b96f637398ad4f72cd5414d96ee531ab4a329d3acb462d90b95437a6a5

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

2023-05-04 Thread Pacho Ramos 
commit: 1800cfef1a9785b74a109c53af70e7215ad7f84b
Author: Pacho Ramos  gentoo  org>
AuthorDate: Thu May  4 12:57:34 2023 +
Commit: Pacho Ramos  gentoo  org>
CommitDate: Thu May  4 12:57:49 2023 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=1800cfef

sci-chemistry/GromacsWrapper: enable py3.11

Closes: https://bugs.gentoo.org/897192
Signed-off-by: Pacho Ramos  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
index 1ab456c78c9c..cf12f39f51df 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
@@ -3,7 +3,7 @@
 
 EAPI=7
 
-PYTHON_COMPAT=( python3_{9..10} )
+PYTHON_COMPAT=( python3_{9..11} )
 DISTUTILS_USE_PEP517=setuptools
 
 if [[ ${PV} = ** ]]; then

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

2022-10-30 Thread Sam James 
commit: 890c60af81fa23c0b060d9b14068e894434580e1
Author: Michael Mair-Keimberger  levelnine  at>
AuthorDate: Sun Oct 30 07:56:41 2022 +
Commit: Sam James  gentoo  org>
CommitDate: Sun Oct 30 09:27:15 2022 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=890c60af

sci-chemistry/GromacsWrapper: remove unused patch(es)

Signed-off-by: Michael Mair-Keimberger  levelnine.at>
Closes: https://github.com/gentoo/gentoo/pull/28029
Signed-off-by: Sam James  gentoo.org>

 .../files/GromacsWrapper-0.8.0-tests-package.patch| 11 ---
 1 file changed, 11 deletions(-)

diff --git 
a/sci-chemistry/GromacsWrapper/files/GromacsWrapper-0.8.0-tests-package.patch 
b/sci-chemistry/GromacsWrapper/files/GromacsWrapper-0.8.0-tests-package.patch
deleted file mode 100644
index ee28e09e7741..
--- 
a/sci-chemistry/GromacsWrapper/files/GromacsWrapper-0.8.0-tests-package.patch
+++ /dev/null
@@ -1,11 +0,0 @@
 a/setup.py.old 2020-06-06 21:50:25.432740405 +0200
-+++ b/setup.py 2020-06-06 21:50:43.109010442 +0200
-@@ -35,7 +35,7 @@
-'Topic :: Scientific/Engineering :: Chemistry',
-'Topic :: Software Development :: Libraries :: Python 
Modules',
-],
--  
packages=find_packages(exclude=['tests','scripts','extras','doc/examples']),
-+  
packages=find_packages(exclude=['tests','tests.*','scripts','extras','doc/examples']),
-   scripts = [
-  'scripts/gw-join_parts.py',
-  'scripts/gw-merge_topologies.py',

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

2022-10-29 Thread Alexey Shvetsov 
commit: 535b60e5c35c65b15ddcd66739871003be0cb837
Author: Alexey Shvetsov  gentoo  org>
AuthorDate: Sat Oct 29 15:03:32 2022 +
Commit: Alexey Shvetsov  gentoo  org>
CommitDate: Sat Oct 29 15:03:56 2022 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=535b60e5

sci-chemistry/GromacsWrapper: add 0.8.2, drop 0.8.0-r1

Signed-off-by: Alexey Shvetsov  gentoo.org>

 ...GromacsWrapper-0.8.0-r1.ebuild => GromacsWrapper-0.8.2.ebuild} | 8 ++--
 sci-chemistry/GromacsWrapper/Manifest | 2 +-
 2 files changed, 3 insertions(+), 7 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
similarity index 85%
rename from sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
rename to sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
index e6354fb05f92..e1c1cccae2b8 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.2.ebuild
@@ -3,7 +3,8 @@
 
 EAPI=7
 
-PYTHON_COMPAT=( python3_{7..10} )
+PYTHON_COMPAT=( python3_{8..10} )
+DISTUTILS_USE_PEP517=setuptools
 
 if [[ ${PV} = ** ]]; then
scm_eclass=git-r3
@@ -37,8 +38,3 @@ BDEPEND="
 "
 
 distutils_enable_tests pytest
-
-PATCHES=(
-   # https://github.com/Becksteinlab/GromacsWrapper/issues/182
-   "${FILESDIR}"/${P}-tests-package.patch
-)

diff --git a/sci-chemistry/GromacsWrapper/Manifest 
b/sci-chemistry/GromacsWrapper/Manifest
index 693953f072e3..38f5f6269fbc 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1 +1 @@
-DIST GromacsWrapper-0.8.0.tar.gz 1205837 BLAKE2B 
3627e56df0dc6ba86caac67795416c7c8c187aaa4fac545600d17dcd799cb153feaab61a0f0632e051c4e9c0b4cd74f8e165156873e36bc53571bec78e5fca61
 SHA512 
da7215216c9a2b52094bb7e43e04f1b429c4893ba67b4bd850fe68e99f338813392fd9d0aa1b19d3398c694be964bc2badbf1b3623420da929ee4abcef18026f
+DIST GromacsWrapper-0.8.2.tar.gz 1954926 BLAKE2B 
c05995667f925a7519e07e59519e985693effa2fd511d228d236bff978d05430d422003e1360f9fda26564e40bb69183ae8e9b7334e0427c2b177f019df38a6a
 SHA512 
b8a3e7da43eaabaf0fe12f4c06ff80f018847f9386c16eb66c96b3840c66b79d02ee47e675c08ed81df0ef495261c3b557d64c62caac0e484f661ef6b3a5be73

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

2022-01-13 Thread Alexey Shvetsov 
commit: 4fa2a7edeaed03114132fc416636847b1a3a46c9
Author: Alexey Shvetsov  gentoo  org>
AuthorDate: Thu Jan 13 16:13:26 2022 +
Commit: Alexey Shvetsov  gentoo  org>
CommitDate: Thu Jan 13 16:13:26 2022 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=4fa2a7ed

sci-chemistry/GromacsWrapper: Drop eutils.eclass

Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Alexey Shvetsov  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
index ae63df915cd8..e6354fb05f92 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
@@ -16,7 +16,7 @@ else
KEYWORDS="~amd64 ~x86"
 fi
 
-inherit eutils distutils-r1 ${scm_eclass}
+inherit distutils-r1 ${scm_eclass}
 
 DESCRIPTION="Python framework for Gromacs"
 HOMEPAGE="https://gromacswrapper.readthedocs.io;

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

2022-01-13 Thread Alexey Shvetsov 
commit: 772a32fd8ccbe71fca4b23bb12a74356285cb38b
Author: Alexey Shvetsov  gentoo  org>
AuthorDate: Thu Jan 13 16:12:31 2022 +
Commit: Alexey Shvetsov  gentoo  org>
CommitDate: Thu Jan 13 16:12:31 2022 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=772a32fd

sci-chemistry/GromacsWrapper: Add py 3.10

Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Alexey Shvetsov  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
index 8f747a7a5acd..ae63df915cd8 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
 
-PYTHON_COMPAT=( python3_{7..9} )
+PYTHON_COMPAT=( python3_{7..10} )
 
 if [[ ${PV} = ** ]]; then
scm_eclass=git-r3

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

2021-04-17 Thread Pacho Ramos 
commit: 0a8916104428974d31df9a68677f9b6d1f80355a
Author: Pacho Ramos  gentoo  org>
AuthorDate: Sat Apr 17 20:07:58 2021 +
Commit: Pacho Ramos  gentoo  org>
CommitDate: Sat Apr 17 20:08:27 2021 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=0a891610

sci-chemistry/GromacsWrapper: Support newer python versions

Package-Manager: Portage-3.0.18, Repoman-3.0.3
Signed-off-by: Pacho Ramos  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
index 593677d3129..8f747a7a5ac 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
@@ -3,7 +3,7 @@
 
 EAPI=7
 
-PYTHON_COMPAT=( python3_7 )
+PYTHON_COMPAT=( python3_{7..9} )
 
 if [[ ${PV} = ** ]]; then
scm_eclass=git-r3

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

2021-04-11 Thread Sam James 
commit: 939a776774f2cfa7bc4d817c4e0353920280db70
Author: Sam James  gentoo  org>
AuthorDate: Mon Apr 12 00:31:05 2021 +
Commit: Sam James  gentoo  org>
CommitDate: Mon Apr 12 01:07:34 2021 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=939a7767

sci-chemistry/GromacsWrapper: fix RDEPEND typo

Signed-off-by: Sam James  gentoo.org>

 .../{GromacsWrapper-0.8.0.ebuild => GromacsWrapper-0.8.0-r1.ebuild} | 6 --
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
similarity index 97%
rename from sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
rename to sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
index d07405c37e0..593677d3129 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
@@ -25,14 +25,16 @@ LICENSE="GPL-3 LGPL-3"
 SLOT="0"
 IUSE=""
 
-BDEPEND="
+RDEPEND="
dev-python/six[${PYTHON_USEDEP}]
dev-python/numpy[${PYTHON_USEDEP}]
dev-python/matplotlib[${PYTHON_USEDEP}]
sci-libs/numkit[${PYTHON_USEDEP}]
+"
+BDEPEND="
+   ${RDEPEND}
test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
 "
-RDEPEND="${DEPEND}"
 
 distutils_enable_tests pytest

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

2021-04-03 Thread Sam James 
commit: 4e59a6dd8c7a5977f1e48ecab4bd00c0d9c96b38
Author: Sam James  gentoo  org>
AuthorDate: Fri Apr  2 09:43:30 2021 +
Commit: Sam James  gentoo  org>
CommitDate: Sat Apr  3 15:43:41 2021 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=4e59a6dd

sci-chemistry/GromacsWrapper: fix variable references

Package-Manager: Portage-3.0.14-prefix, Repoman-3.0.2
Signed-off-by: Sam James  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
index 1338b634d92..d07405c37e0 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
@@ -5,7 +5,7 @@ EAPI=7
 
 PYTHON_COMPAT=( python3_7 )
 
-if [[ $PV = ** ]]; then
+if [[ ${PV} = ** ]]; then
scm_eclass=git-r3
EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git;
EGIT_BRANCH="develop"

[gentoo-commits] repo/gentoo:master commit in: sci-chemistry/GromacsWrapper/files/, sci-chemistry/GromacsWrapper/

2020-06-07 Thread Pacho Ramos 
commit: c0303b6f37b2ad50973f99b2d9d962d3cef4a1e6
Author: Pacho Ramos  gentoo  org>
AuthorDate: Sun Jun  7 10:45:06 2020 +
Commit: Pacho Ramos  gentoo  org>
CommitDate: Sun Jun  7 10:45:26 2020 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=c0303b6f

sci-chemistry/GromacsWrapper: Don't install tests package

Also run tests

Thanks-to: Tupone Alfredo
Closes: https://bugs.gentoo.org/701784
Package-Manager: Portage-2.3.100, Repoman-2.3.22
Signed-off-by: Pacho Ramos  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild  | 11 ++-
 .../files/GromacsWrapper-0.8.0-tests-package.patch| 11 +++
 2 files changed, 21 insertions(+), 1 deletion(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
index b80d49a156d..b1ef5b96a7f 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
@@ -30,5 +30,14 @@ BDEPEND="
dev-python/six[${PYTHON_USEDEP}]
dev-python/numpy[${PYTHON_USEDEP}]
dev-python/matplotlib[${PYTHON_USEDEP}]
-   sci-libs/numkit[${PYTHON_USEDEP}]"
+   sci-libs/numkit[${PYTHON_USEDEP}]
+   test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
+"
 RDEPEND="${DEPEND}"
+
+distutils_enable_tests pytest
+
+PATCHES=(
+   # https://github.com/Becksteinlab/GromacsWrapper/issues/182
+   "${FILESDIR}"/${P}-tests-package.patch
+)

diff --git 
a/sci-chemistry/GromacsWrapper/files/GromacsWrapper-0.8.0-tests-package.patch 
b/sci-chemistry/GromacsWrapper/files/GromacsWrapper-0.8.0-tests-package.patch
new file mode 100644
index 000..ee28e09e774
--- /dev/null
+++ 
b/sci-chemistry/GromacsWrapper/files/GromacsWrapper-0.8.0-tests-package.patch
@@ -0,0 +1,11 @@
+--- a/setup.py.old 2020-06-06 21:50:25.432740405 +0200
 b/setup.py 2020-06-06 21:50:43.109010442 +0200
+@@ -35,7 +35,7 @@
+'Topic :: Scientific/Engineering :: Chemistry',
+'Topic :: Software Development :: Libraries :: Python 
Modules',
+],
+-  
packages=find_packages(exclude=['tests','scripts','extras','doc/examples']),
++  
packages=find_packages(exclude=['tests','tests.*','scripts','extras','doc/examples']),
+   scripts = [
+  'scripts/gw-join_parts.py',
+  'scripts/gw-merge_topologies.py',

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

2020-01-15 Thread Michał Górny 
commit: bebba32d00cd8635166a3b2856696000f20d4df9
Author: Michał Górny  gentoo  org>
AuthorDate: Thu Jan 16 06:25:31 2020 +
Commit: Michał Górny  gentoo  org>
CommitDate: Thu Jan 16 06:37:55 2020 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=bebba32d

sci-chemistry/GromacsWrapper: Remove Python 2

Signed-off-by: Michał Górny  gentoo.org>

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
index e9bde2396c6..b80d49a156d 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
@@ -3,7 +3,7 @@
 
 EAPI=7
 
-PYTHON_COMPAT=( python2_7 python3_{6,7} )
+PYTHON_COMPAT=( python3_{6,7} )
 
 if [[ $PV = ** ]]; then
scm_eclass=git-r3

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

2019-08-23 Thread Alexey Shvetsov 
commit: a3906fed13894b43b206e5ee3875ee3ba668ae51
Author: Alexey Shvetsov  gentoo  org>
AuthorDate: Fri Aug 23 13:17:41 2019 +
Commit: Alexey Shvetsov  gentoo  org>
CommitDate: Fri Aug 23 13:18:06 2019 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=a3906fed

sci-chemistry/GromacsWrapper: Version bump

Package-Manager: Portage-2.3.72, Repoman-2.3.17
Signed-off-by: Alexey Shvetsov  gentoo.org>

 ...csWrapper-0.7.0.ebuild => GromacsWrapper-0.8.0.ebuild} | 15 ---
 sci-chemistry/GromacsWrapper/Manifest |  2 +-
 sci-chemistry/GromacsWrapper/metadata.xml |  2 +-
 3 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.7.0.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
similarity index 70%
rename from sci-chemistry/GromacsWrapper/GromacsWrapper-0.7.0.ebuild
rename to sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
index 55ff025bcf6..688c26cc380 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.7.0.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2018 Gentoo Foundation
+# Copyright 1999-2019 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=6
+EAPI=7
 
-PYTHON_COMPAT=( python{2_7,3_5,3_6} )
+PYTHON_COMPAT=( python2_7 python3_{5,6,7} )
 
 if [[ $PV = ** ]]; then
scm_eclass=git-r3
@@ -26,8 +26,9 @@ LICENSE="GPL-3 LGPL-3"
 SLOT="0"
 IUSE=""
 
-DEPEND="
-   >=dev-python/matplotlib-0.91.3[${PYTHON_USEDEP}]
-   >=sci-libs/scipy-0.9[${PYTHON_USEDEP}]
-   dev-python/six[${PYTHON_USEDEP}]"
+BDEPEND="
+   dev-python/six[${PYTHON_USEDEP}]
+   dev-python/numpy[${PYTHON_USEDEP}]
+   dev-python/matplotlib[${PYTHON_USEDEP}]
+   sci-libs/numkit[${PYTHON_USEDEP}]"
 RDEPEND="${DEPEND}"

diff --git a/sci-chemistry/GromacsWrapper/Manifest 
b/sci-chemistry/GromacsWrapper/Manifest
index 54c404a4d0e..693953f072e 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1 +1 @@
-DIST GromacsWrapper-0.7.0.tar.gz 1177718 BLAKE2B 
88515b14ce85ecdf0323c3e4a68ac702cfc14569508be015fafc8192174af792507f6d10935aed2f969417ad34d5a1216688e9dce2f6dc6fc47529b87572d229
 SHA512 
74f6c5b84556b79ced128e48bf111cc40306b8854c8fcf53cab8f2fcf2dce56367e075c116f50aa1aa0947c83af0641bc78045e7d5035f2a8813f9709edce097
+DIST GromacsWrapper-0.8.0.tar.gz 1205837 BLAKE2B 
3627e56df0dc6ba86caac67795416c7c8c187aaa4fac545600d17dcd799cb153feaab61a0f0632e051c4e9c0b4cd74f8e165156873e36bc53571bec78e5fca61
 SHA512 
da7215216c9a2b52094bb7e43e04f1b429c4893ba67b4bd850fe68e99f338813392fd9d0aa1b19d3398c694be964bc2badbf1b3623420da929ee4abcef18026f

diff --git a/sci-chemistry/GromacsWrapper/metadata.xml 
b/sci-chemistry/GromacsWrapper/metadata.xml
index 16752065b88..e8b6e94ed2a 100644
--- a/sci-chemistry/GromacsWrapper/metadata.xml
+++ b/sci-chemistry/GromacsWrapper/metadata.xml
@@ -10,6 +10,6 @@
 Gentoo Chemistry Project
   
   
-orbeckst/GromacsWrapper
+Becksteinlab/GromacsWrapper

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

2018-11-08 Thread Patrice Clement 
commit: f2748f54c45ed13878f06a5886c50304a410bb72
Author: Michael Mair-Keimberger  gmail  com>
AuthorDate: Sun Sep 23 17:21:42 2018 +
Commit: Patrice Clement  gentoo  org>
CommitDate: Thu Nov  8 22:45:26 2018 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=f2748f54

sci-chemistry/GromacsWrapper: remove unused patch(es).

Signed-off-by: Michael Mair-Keimberger  gmail.com>
Closes: https://bugs.gentoo.org/667874
Closes: https://github.com/gentoo/gentoo/pull/9959
Signed-off-by: Patrice Clement  gentoo.org>

 .../files/0001-Drop-chmod-hack.patch   | 28 --
 1 file changed, 28 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/files/0001-Drop-chmod-hack.patch 
b/sci-chemistry/GromacsWrapper/files/0001-Drop-chmod-hack.patch
deleted file mode 100644
index 8645df77b86..000
--- a/sci-chemistry/GromacsWrapper/files/0001-Drop-chmod-hack.patch
+++ /dev/null
@@ -1,28 +0,0 @@
-From 49b8d9662365e0e9b0725682b8a8479de402b272 Mon Sep 17 00:00:00 2001
-From: Alexey Shvetsov 
-Date: Sat, 23 Mar 2013 16:40:04 +0400
-Subject: [PATCH] Drop chmod hack.
-
-It doesnt work if wrapper installed system-wide
-
-Signed-off-by: Alexey Shvetsov 

- gromacs/config.py | 2 --
- 1 file changed, 2 deletions(-)
-
-diff --git a/gromacs/config.py b/gromacs/config.py
-index cece6fc..2e686e7 100644
 a/gromacs/config.py
-+++ b/gromacs/config.py
-@@ -619,8 +619,6 @@ del g
- # Must extract because it is part of a zipped python egg;
- # see 
http://peak.telecommunity.com/DevCenter/PythonEggs#accessing-package-resources
- GridMAT_MD = 
resource_filename(__name__,'external/GridMAT-MD_v1.0.2/GridMAT-MD.pl')
--os.chmod(GridMAT_MD, 0755)
--
- 
- #: 3rd party bundled analysis scripts and tools; this is a list of triplets of
- #:
--- 
-1.8.1.5
-

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

2018-09-03 Thread Alexey Shvetsov 
commit: 5bfc612fcf6f0fa77efd007f02ccbbcd5a199d63
Author: Alexey Shvetsov  gentoo  org>
AuthorDate: Mon Sep  3 21:20:07 2018 +
Commit: Alexey Shvetsov  gentoo  org>
CommitDate: Mon Sep  3 21:20:07 2018 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=5bfc612f

sci-chemistry/GromacsWrapper: Version bump

Package-Manager: Portage-2.3.47, Repoman-2.3.10

 .../GromacsWrapper/GromacsWrapper-0.3.1.ebuild | 38 --
 .../GromacsWrapper/GromacsWrapper-0.3.2.ebuild | 38 --
 ...er-0.5.1.ebuild => GromacsWrapper-0.7.0.ebuild} | 15 -
 sci-chemistry/GromacsWrapper/Manifest  |  4 +--
 4 files changed, 8 insertions(+), 87 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild
deleted file mode 100644
index 4c953dd73e3..000
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild
+++ /dev/null
@@ -1,38 +0,0 @@
-# Copyright 1999-2017 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-if [[ $PV = ** ]]; then
-   scm_eclass=git-2
-   EGIT_REPO_URI="https://github.com/orbeckst/${PN}.git;
-   EGIT_BRANCH="develop"
-   SRC_URI=""
-   KEYWORDS=""
-else
-   scm_eclass=vcs-snapshot
-   SRC_URI="https://github.com/orbeckst/${PN}/archive/release-${PV}.tar.gz 
-> ${P}.tar.gz"
-   KEYWORDS="~amd64 ~x86"
-fi
-
-inherit eutils distutils-r1 ${scm_eclass}
-
-DESCRIPTION="Python framework for Gromacs"
-HOMEPAGE="https://orbeckst.github.com/GromacsWrapper/;
-
-LICENSE="GPL-3 LGPL-3"
-SLOT="0"
-IUSE=""
-
-DEPEND="
-   >=dev-python/matplotlib-0.91.3[${PYTHON_USEDEP}]
-   >=dev-python/RecSQL-0.3[${PYTHON_USEDEP}]
-   >=sci-libs/scipy-0.9[${PYTHON_USEDEP}]
-   "
-RDEPEND="${DEPEND}"
-
-PATCHES=(
-   "${FILESDIR}/0001-Drop-chmod-hack.patch"
-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild
deleted file mode 100644
index dc2488dd3b9..000
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild
+++ /dev/null
@@ -1,38 +0,0 @@
-# Copyright 1999-2017 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-if [[ $PV = ** ]]; then
-   scm_eclass=git-2
-   EGIT_REPO_URI="https://github.com/orbeckst/${PN}.git;
-   EGIT_BRANCH="develop"
-   SRC_URI=""
-   KEYWORDS=""
-else
-   scm_eclass=vcs-snapshot
-   SRC_URI="https://github.com/orbeckst/${PN}/archive/release-${PV}.tar.gz 
-> ${P}.tar.gz"
-   KEYWORDS="~amd64 ~x86"
-fi
-
-inherit eutils distutils-r1 ${scm_eclass}
-
-DESCRIPTION="Python framework for Gromacs"
-HOMEPAGE="https://orbeckst.github.com/GromacsWrapper/;
-
-LICENSE="GPL-3 LGPL-3"
-SLOT="0"
-IUSE=""
-
-DEPEND="
-   >=dev-python/matplotlib-0.91.3[${PYTHON_USEDEP}]
-   >=dev-python/RecSQL-0.3[${PYTHON_USEDEP}]
-   >=sci-libs/scipy-0.9[${PYTHON_USEDEP}]
-   "
-RDEPEND="${DEPEND}"
-
-PATCHES=(
-   "${FILESDIR}/0001-Drop-chmod-hack.patch"
-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.7.0.ebuild
similarity index 57%
rename from sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
rename to sci-chemistry/GromacsWrapper/GromacsWrapper-0.7.0.ebuild
index 3e946ea31dd..55ff025bcf6 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.7.0.ebuild
@@ -1,26 +1,26 @@
-# Copyright 1999-2017 Gentoo Foundation
+# Copyright 1999-2018 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=6
 
-PYTHON_COMPAT=( python2_7 )
+PYTHON_COMPAT=( python{2_7,3_5,3_6} )
 
 if [[ $PV = ** ]]; then
-   scm_eclass=git-2
-   EGIT_REPO_URI="https://github.com/orbeckst/${PN}.git;
+   scm_eclass=git-r3
+   EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git;
EGIT_BRANCH="develop"
SRC_URI=""
KEYWORDS=""
 else
scm_eclass=vcs-snapshot
-   SRC_URI="https://github.com/orbeckst/${PN}/archive/release-${PV}.tar.gz 
-> ${P}.tar.gz"
+   
SRC_URI="https://github.com/Becksteinlab/${PN}/archive/release-${PV}.tar.gz -> 
${P}.tar.gz"
KEYWORDS="~amd64 ~x86"
 fi
 
 inherit eutils distutils-r1 ${scm_eclass}
 
 DESCRIPTION="Python framework for Gromacs"
-HOMEPAGE="https://orbeckst.github.com/GromacsWrapper/;
+HOMEPAGE="https://gromacswrapper.readthedocs.io;
 
 LICENSE="GPL-3 LGPL-3"
 SLOT="0"
@@ -28,7 +28,6 @@ IUSE=""
 
 DEPEND="
>=dev-python/matplotlib-0.91.3[${PYTHON_USEDEP}]
-   >=dev-python/RecSQL-0.3[${PYTHON_USEDEP}]
>=sci-libs/scipy-0.9[${PYTHON_USEDEP}]
-   "
+   dev-python/six[${PYTHON_USEDEP}]"
 RDEPEND="${DEPEND}"

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

2017-07-30 Thread Michał Górny 
commit: 8a2fe401e6313956e66c3ca40562a41764d65cd5
Author: David Hicks  hicks  id  au>
AuthorDate: Sat Jul 29 18:47:50 2017 +
Commit: Michał Górny  gentoo  org>
CommitDate: Sun Jul 30 10:04:24 2017 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=8a2fe401

sci-chemistry/GromacsWrapper: use HTTPS for GitHub

Package-Manager: Portage-2.3.6, Repoman-2.3.3

 sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild | 6 ++
 sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild | 6 ++
 sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild | 6 ++
 3 files changed, 6 insertions(+), 12 deletions(-)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild
index 8f0b0392ce6..4c953dd73e3 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.1.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2015 Gentoo Foundation
+# Copyright 1999-2017 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
@@ -7,9 +7,7 @@ PYTHON_COMPAT=( python2_7 )
 
 if [[ $PV = ** ]]; then
scm_eclass=git-2
-   EGIT_REPO_URI="
-   git://github.com/orbeckst/${PN}.git
-   https://github.com/orbeckst/${PN}.git;
+   EGIT_REPO_URI="https://github.com/orbeckst/${PN}.git;
EGIT_BRANCH="develop"
SRC_URI=""
KEYWORDS=""

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild
index 1e69985d7ef..dc2488dd3b9 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.3.2.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2017 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
@@ -7,9 +7,7 @@ PYTHON_COMPAT=( python2_7 )
 
 if [[ $PV = ** ]]; then
scm_eclass=git-2
-   EGIT_REPO_URI="
-   git://github.com/orbeckst/${PN}.git
-   https://github.com/orbeckst/${PN}.git;
+   EGIT_REPO_URI="https://github.com/orbeckst/${PN}.git;
EGIT_BRANCH="develop"
SRC_URI=""
KEYWORDS=""

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
index 046d3d73e5e..3e946ea31dd 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2016 Gentoo Foundation
+# Copyright 1999-2017 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=6
@@ -7,9 +7,7 @@ PYTHON_COMPAT=( python2_7 )
 
 if [[ $PV = ** ]]; then
scm_eclass=git-2
-   EGIT_REPO_URI="
-   git://github.com/orbeckst/${PN}.git
-   https://github.com/orbeckst/${PN}.git;
+   EGIT_REPO_URI="https://github.com/orbeckst/${PN}.git;
EGIT_BRANCH="develop"
SRC_URI=""
KEYWORDS=""

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

2016-07-19 Thread Alexey Shvetsov 
commit: 7d36362dfa4df704de5c7bbe00f4ba1718ac4bdc
Author: Alexey Shvetsov  gentoo  org>
AuthorDate: Tue Jul 19 10:38:26 2016 +
Commit: Alexey Shvetsov  gentoo  org>
CommitDate: Tue Jul 19 10:38:26 2016 +
URL:https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=7d36362d

sci-chemistry/GromacsWrapper: Version bump

Package-Manager: portage-2.3.0

 .../GromacsWrapper/GromacsWrapper-0.5.1.ebuild | 37 ++
 sci-chemistry/GromacsWrapper/Manifest  |  1 +
 2 files changed, 38 insertions(+)

diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild 
b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
new file mode 100644
index 000..ac4ab3d
--- /dev/null
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.5.1.ebuild
@@ -0,0 +1,37 @@
+# Copyright 1999-2016 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=6
+
+PYTHON_COMPAT=( python2_7 )
+
+if [[ $PV = ** ]]; then
+   scm_eclass=git-2
+   EGIT_REPO_URI="
+   git://github.com/orbeckst/${PN}.git
+   https://github.com/orbeckst/${PN}.git;
+   EGIT_BRANCH="develop"
+   SRC_URI=""
+   KEYWORDS=""
+else
+   scm_eclass=vcs-snapshot
+   SRC_URI="https://github.com/orbeckst/${PN}/archive/release-${PV}.tar.gz 
-> ${P}.tar.gz"
+   KEYWORDS="~amd64 ~x86"
+fi
+
+inherit eutils distutils-r1 ${scm_eclass}
+
+DESCRIPTION="Python framework for Gromacs"
+HOMEPAGE="https://orbeckst.github.com/GromacsWrapper/;
+
+LICENSE="GPL-3 LGPL-3"
+SLOT="0"
+IUSE=""
+
+DEPEND="
+   >=dev-python/matplotlib-0.91.3[${PYTHON_USEDEP}]
+   >=dev-python/RecSQL-0.3[${PYTHON_USEDEP}]
+   >=sci-libs/scipy-0.9[${PYTHON_USEDEP}]
+   "
+RDEPEND="${DEPEND}"

diff --git a/sci-chemistry/GromacsWrapper/Manifest 
b/sci-chemistry/GromacsWrapper/Manifest
index 4c77ff3..8c3a85f 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1,2 +1,3 @@
 DIST GromacsWrapper-0.3.1.tar.gz 1575486 SHA256 
ddd2668060668528878370961a9a33257cf3643fd0d9e9191b1d26d4f78e803b SHA512 
655dae431bf575963af58a5f75abe6703fe1ecdddba5839b671d9237ddee0e33ab19b528e89bcba4db9063fe30622d44e8f47c7b6452b4d1eed8c7400873a012
 WHIRLPOOL 
3b848aff931190eabd49426d61186a3c1eef9779a9fabf95b4d21d47793e5543adbcba5ac2b39c8a9af7c2479930a8ea65bb336e2155dfca98378df56ba4cb3e
 DIST GromacsWrapper-0.3.2.tar.gz 1592147 SHA256 
2fe0173275ca125a4260aa05f82746338f237766fe8aa998e85a5b40cf83e42c SHA512 
a9e0abb5e7ad0c6831e23b6a8c09c6e4cc74b33d66cd17df8e00b876dc275dda11c3d3723565d8d58c45bdf6b2b00323bf85e24e2d5324a8d8b597cc3e5d78a4
 WHIRLPOOL 
852d73d01e1060369521ec5ff5197c86daa30ae98f285fe5e3d392a315cff10c68e2ba54ec9a2659260cf6830cf17cb1e094eecbd63652e9c3f13fff8707a824
+DIST GromacsWrapper-0.5.1.tar.gz 1247839 SHA256 
cca0713a50bdceaae554b4a41f2c0b6d1c66074e9eaca17ecd87ce074cc56f7d SHA512 
43b6b47e24cbb118492495370b165eb4b0e7672ba4e1c868d3039a0ad0b9828058f30ab7344118c7b0e7dd166ac325ea2b3483bd28b8f65dd972a101a5b9facd
 WHIRLPOOL 
f705d86725d95a226e74e589cf9ccc98a9e366c3aaea4818788e6ea1a359d048000718607274aa783c779c91c88bd882e65e1840a6b3c156fa374655de47b40a