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commit: d4b19911fbd85815587db0bb1a61891417a6e73d |
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Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
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AuthorDate: Fri Jul 29 07:56:39 2011 +0000 |
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Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
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CommitDate: Fri Jul 29 07:57:11 2011 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d4b19911 |
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|
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[sci-chemistry/acpype] Initial import |
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|
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(Portage version: 2.2.0_alpha47/git/Linux x86_64, signed Manifest commit with key F82F92E6) |
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|
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--- |
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sci-chemistry/acpype/acpype-366.ebuild | 38 +++++++++++++++++++++++++++++++ |
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sci-chemistry/acpype/files/acpype.patch | 37 ++++++++++++++++++++++++++++++ |
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sci-chemistry/acpype/metadata.xml | 9 +++++++ |
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3 files changed, 84 insertions(+), 0 deletions(-) |
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|
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diff --git a/sci-chemistry/acpype/acpype-366.ebuild b/sci-chemistry/acpype/acpype-366.ebuild |
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new file mode 100644 |
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index 0000000..f0babda |
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--- /dev/null |
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+++ b/sci-chemistry/acpype/acpype-366.ebuild |
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@@ -0,0 +1,38 @@ |
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+# Copyright 1999-2011 Gentoo Foundation |
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+# Distributed under the terms of the GNU General Public License v2 |
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+# $Header: $ |
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+ |
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+EAPI=3 |
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+ |
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+inherit eutils python |
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+PYTHON_DEPEND="2:2.5" |
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+ |
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+DESCRIPTION="AnteChamber PYthon Parser interfacE" |
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+HOMEPAGE="http://code.google.com/p/acpype/" |
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+SRC_URI="mirror://gentoo/${P}.tar.xz" |
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+ |
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+LICENSE="GPL-3" |
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+SLOT="0" |
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+KEYWORDS="~amd64 ~x86" |
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+IUSE="" |
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+ |
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+DEPEND="sci-chemistry/ambertools" |
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+RDEPEND="${DEPEND}" |
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+ |
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+pkg_setup() { |
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+ python_set_active_version 2 |
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+ python_pkg_setup |
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+} |
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+ |
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+src_prepare() { |
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+ epatch "${FILESDIR}/${PN}.patch" |
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+ python_convert_shebangs -r 2 . |
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+} |
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+ |
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+src_install() { |
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+ newbin ${PN}.py ${PN} |
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+ newbin CcpnToAcpype.py CcpnToAcpype |
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+ dodoc NOTE.txt README.txt |
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+ insinto /usr/share/${PN} |
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+ doins -r ffamber_additions test |
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+} |
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|
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diff --git a/sci-chemistry/acpype/files/acpype.patch b/sci-chemistry/acpype/files/acpype.patch |
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new file mode 100644 |
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index 0000000..9354527 |
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--- /dev/null |
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+++ b/sci-chemistry/acpype/files/acpype.patch |
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@@ -0,0 +1,37 @@ |
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+Index: acpype.py |
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+=================================================================== |
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+--- acpype.py (revision 366) |
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++++ acpype.py (working copy) |
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+@@ -3020,32 +3020,6 @@ |
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+ acMol2FileName = '%s_%s_%s.mol2' % (base, chargeType, atomType) |
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+ self.acMol2FileName = acMol2FileName |
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+ self.charmmBase = '%s_CHARMM' % base |
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+- # check for which version of antechamber |
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+- if 'amber10' in self.acExe: |
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+- if qprog == 'sqm': |
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+- self.printWarn("SQM is not implemented in AmberTools 1.2") |
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+- self.printWarn("Setting mopac for antechamber") |
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+- qprog = 'mopac' |
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+- elif qprog == 'divcon': |
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+- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)): |
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+- self.printWarn("DIVCON is not installed") |
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+- self.printWarn("Setting mopac for antechamber") |
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+- qprog = 'mopac' |
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+- elif 'amber11' in self.acExe: |
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+- if qprog == 'divcon': |
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+- self.printWarn("DIVCON is not implemented in AmberTools 1.3 anymore") |
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+- self.printWarn("Setting sqm for antechamber") |
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+- qprog = 'sqm' |
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+- elif qprog == 'mopac': |
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+- if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)): |
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+- self.printWarn("MOPAC is not installed") |
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+- self.printWarn("Setting sqm for antechamber") |
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+- return None |
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+- qprog = 'sqm' |
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+- else: |
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+- self.printWarn("Old version of antechamber. Strongly consider upgrading to AmberTools") |
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+- self.printWarn("Setting mopac for antechamber") |
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+- qprog = 'mopac' |
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+ self.qFlag = qDict[qprog] |
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+ self.outTopols = [outTopol] |
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+ if outTopol == 'all': |
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|
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diff --git a/sci-chemistry/acpype/metadata.xml b/sci-chemistry/acpype/metadata.xml |
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new file mode 100644 |
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index 0000000..b2558d8 |
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--- /dev/null |
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+++ b/sci-chemistry/acpype/metadata.xml |
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@@ -0,0 +1,9 @@ |
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+<?xml version="1.0" encoding="UTF-8"?> |
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+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
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+<pkgmetadata> |
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+ <herd>sci-chemistry</herd> |
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+ <maintainer> |
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+ <email>alexxy@g.o</email> |
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+ <name>Alexey Shvetsov</name> |
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+ </maintainer> |
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+</pkgmetadata> |