* [gentoo-commits] proj/sci:master commit in: sci-chemistry/acpype/files/, sci-chemistry/acpype/
@ 2011-07-29 7:57 Alexey Shvetsov
0 siblings, 0 replies; 2+ messages in thread
From: Alexey Shvetsov @ 2011-07-29 7:57 UTC (permalink / raw
To: gentoo-commits
commit: d4b19911fbd85815587db0bb1a61891417a6e73d
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Fri Jul 29 07:56:39 2011 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Fri Jul 29 07:57:11 2011 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d4b19911
[sci-chemistry/acpype] Initial import
(Portage version: 2.2.0_alpha47/git/Linux x86_64, signed Manifest commit with key F82F92E6)
---
sci-chemistry/acpype/acpype-366.ebuild | 38 +++++++++++++++++++++++++++++++
sci-chemistry/acpype/files/acpype.patch | 37 ++++++++++++++++++++++++++++++
sci-chemistry/acpype/metadata.xml | 9 +++++++
3 files changed, 84 insertions(+), 0 deletions(-)
diff --git a/sci-chemistry/acpype/acpype-366.ebuild b/sci-chemistry/acpype/acpype-366.ebuild
new file mode 100644
index 0000000..f0babda
--- /dev/null
+++ b/sci-chemistry/acpype/acpype-366.ebuild
@@ -0,0 +1,38 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=3
+
+inherit eutils python
+PYTHON_DEPEND="2:2.5"
+
+DESCRIPTION="AnteChamber PYthon Parser interfacE"
+HOMEPAGE="http://code.google.com/p/acpype/"
+SRC_URI="mirror://gentoo/${P}.tar.xz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE=""
+
+DEPEND="sci-chemistry/ambertools"
+RDEPEND="${DEPEND}"
+
+pkg_setup() {
+ python_set_active_version 2
+ python_pkg_setup
+}
+
+src_prepare() {
+ epatch "${FILESDIR}/${PN}.patch"
+ python_convert_shebangs -r 2 .
+}
+
+src_install() {
+ newbin ${PN}.py ${PN}
+ newbin CcpnToAcpype.py CcpnToAcpype
+ dodoc NOTE.txt README.txt
+ insinto /usr/share/${PN}
+ doins -r ffamber_additions test
+}
diff --git a/sci-chemistry/acpype/files/acpype.patch b/sci-chemistry/acpype/files/acpype.patch
new file mode 100644
index 0000000..9354527
--- /dev/null
+++ b/sci-chemistry/acpype/files/acpype.patch
@@ -0,0 +1,37 @@
+Index: acpype.py
+===================================================================
+--- acpype.py (revision 366)
++++ acpype.py (working copy)
+@@ -3020,32 +3020,6 @@
+ acMol2FileName = '%s_%s_%s.mol2' % (base, chargeType, atomType)
+ self.acMol2FileName = acMol2FileName
+ self.charmmBase = '%s_CHARMM' % base
+- # check for which version of antechamber
+- if 'amber10' in self.acExe:
+- if qprog == 'sqm':
+- self.printWarn("SQM is not implemented in AmberTools 1.2")
+- self.printWarn("Setting mopac for antechamber")
+- qprog = 'mopac'
+- elif qprog == 'divcon':
+- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)):
+- self.printWarn("DIVCON is not installed")
+- self.printWarn("Setting mopac for antechamber")
+- qprog = 'mopac'
+- elif 'amber11' in self.acExe:
+- if qprog == 'divcon':
+- self.printWarn("DIVCON is not implemented in AmberTools 1.3 anymore")
+- self.printWarn("Setting sqm for antechamber")
+- qprog = 'sqm'
+- elif qprog == 'mopac':
+- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)):
+- self.printWarn("MOPAC is not installed")
+- self.printWarn("Setting sqm for antechamber")
+- return None
+- qprog = 'sqm'
+- else:
+- self.printWarn("Old version of antechamber. Strongly consider upgrading to AmberTools")
+- self.printWarn("Setting mopac for antechamber")
+- qprog = 'mopac'
+ self.qFlag = qDict[qprog]
+ self.outTopols = [outTopol]
+ if outTopol == 'all':
diff --git a/sci-chemistry/acpype/metadata.xml b/sci-chemistry/acpype/metadata.xml
new file mode 100644
index 0000000..b2558d8
--- /dev/null
+++ b/sci-chemistry/acpype/metadata.xml
@@ -0,0 +1,9 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+ <herd>sci-chemistry</herd>
+ <maintainer>
+ <email>alexxy@gentoo.org</email>
+ <name>Alexey Shvetsov</name>
+ </maintainer>
+</pkgmetadata>
^ permalink raw reply related [flat|nested] 2+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/acpype/files/, sci-chemistry/acpype/
@ 2011-07-29 8:29 Alexey Shvetsov
0 siblings, 0 replies; 2+ messages in thread
From: Alexey Shvetsov @ 2011-07-29 8:29 UTC (permalink / raw
To: gentoo-commits
commit: fee71a03c5435e8d0f9dbf4161e91f74da940bff
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Fri Jul 29 08:28:47 2011 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Fri Jul 29 08:28:47 2011 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=fee71a03
Moved to tree
---
sci-chemistry/acpype/acpype-366.ebuild | 38 -------------------------------
sci-chemistry/acpype/files/acpype.patch | 37 ------------------------------
sci-chemistry/acpype/metadata.xml | 9 -------
3 files changed, 0 insertions(+), 84 deletions(-)
diff --git a/sci-chemistry/acpype/acpype-366.ebuild b/sci-chemistry/acpype/acpype-366.ebuild
deleted file mode 100644
index f0babda..0000000
--- a/sci-chemistry/acpype/acpype-366.ebuild
+++ /dev/null
@@ -1,38 +0,0 @@
-# Copyright 1999-2011 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=3
-
-inherit eutils python
-PYTHON_DEPEND="2:2.5"
-
-DESCRIPTION="AnteChamber PYthon Parser interfacE"
-HOMEPAGE="http://code.google.com/p/acpype/"
-SRC_URI="mirror://gentoo/${P}.tar.xz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE=""
-
-DEPEND="sci-chemistry/ambertools"
-RDEPEND="${DEPEND}"
-
-pkg_setup() {
- python_set_active_version 2
- python_pkg_setup
-}
-
-src_prepare() {
- epatch "${FILESDIR}/${PN}.patch"
- python_convert_shebangs -r 2 .
-}
-
-src_install() {
- newbin ${PN}.py ${PN}
- newbin CcpnToAcpype.py CcpnToAcpype
- dodoc NOTE.txt README.txt
- insinto /usr/share/${PN}
- doins -r ffamber_additions test
-}
diff --git a/sci-chemistry/acpype/files/acpype.patch b/sci-chemistry/acpype/files/acpype.patch
deleted file mode 100644
index 9354527..0000000
--- a/sci-chemistry/acpype/files/acpype.patch
+++ /dev/null
@@ -1,37 +0,0 @@
-Index: acpype.py
-===================================================================
---- acpype.py (revision 366)
-+++ acpype.py (working copy)
-@@ -3020,32 +3020,6 @@
- acMol2FileName = '%s_%s_%s.mol2' % (base, chargeType, atomType)
- self.acMol2FileName = acMol2FileName
- self.charmmBase = '%s_CHARMM' % base
-- # check for which version of antechamber
-- if 'amber10' in self.acExe:
-- if qprog == 'sqm':
-- self.printWarn("SQM is not implemented in AmberTools 1.2")
-- self.printWarn("Setting mopac for antechamber")
-- qprog = 'mopac'
-- elif qprog == 'divcon':
-- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)):
-- self.printWarn("DIVCON is not installed")
-- self.printWarn("Setting mopac for antechamber")
-- qprog = 'mopac'
-- elif 'amber11' in self.acExe:
-- if qprog == 'divcon':
-- self.printWarn("DIVCON is not implemented in AmberTools 1.3 anymore")
-- self.printWarn("Setting sqm for antechamber")
-- qprog = 'sqm'
-- elif qprog == 'mopac':
-- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)):
-- self.printWarn("MOPAC is not installed")
-- self.printWarn("Setting sqm for antechamber")
-- return None
-- qprog = 'sqm'
-- else:
-- self.printWarn("Old version of antechamber. Strongly consider upgrading to AmberTools")
-- self.printWarn("Setting mopac for antechamber")
-- qprog = 'mopac'
- self.qFlag = qDict[qprog]
- self.outTopols = [outTopol]
- if outTopol == 'all':
diff --git a/sci-chemistry/acpype/metadata.xml b/sci-chemistry/acpype/metadata.xml
deleted file mode 100644
index b2558d8..0000000
--- a/sci-chemistry/acpype/metadata.xml
+++ /dev/null
@@ -1,9 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
- <herd>sci-chemistry</herd>
- <maintainer>
- <email>alexxy@gentoo.org</email>
- <name>Alexey Shvetsov</name>
- </maintainer>
-</pkgmetadata>
^ permalink raw reply related [flat|nested] 2+ messages in thread
end of thread, other threads:[~2011-07-29 9:02 UTC | newest]
Thread overview: 2+ messages (download: mbox.gz follow: Atom feed
-- links below jump to the message on this page --
2011-07-29 7:57 [gentoo-commits] proj/sci:master commit in: sci-chemistry/acpype/files/, sci-chemistry/acpype/ Alexey Shvetsov
-- strict thread matches above, loose matches on Subject: below --
2011-07-29 8:29 Alexey Shvetsov
This is a public inbox, see mirroring instructions
for how to clone and mirror all data and code used for this inbox