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| author | Robin H. Johnson <robbat2@gentoo.org> | 2015-08-08 13:49:04 -0700 |
|---|---|---|
| committer | Robin H. Johnson <robbat2@gentoo.org> | 2015-08-08 17:38:18 -0700 |
| commit | 56bd759df1d0c750a065b8c845e93d5dfa6b549d (patch) | |
| tree | 3f91093cdb475e565ae857f1c5a7fd339e2d781e /sci-chemistry/acpype/files/acpype.patch | |
| download | gentoo-56bd759df1d0c750a065b8c845e93d5dfa6b549d.tar.gz gentoo-56bd759df1d0c750a065b8c845e93d5dfa6b549d.tar.xz | |
proj/gentoo: Initial commit
This commit represents a new era for Gentoo:
Storing the gentoo-x86 tree in Git, as converted from CVS.
This commit is the start of the NEW history.
Any historical data is intended to be grafted onto this point.
Creation process:
1. Take final CVS checkout snapshot
2. Remove ALL ChangeLog* files
3. Transform all Manifests to thin
4. Remove empty Manifests
5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$
5.1. Do not touch files with -kb/-ko keyword flags.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests
X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project
X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration
X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn
X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts
X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration
X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging
X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed
Diffstat (limited to 'sci-chemistry/acpype/files/acpype.patch')
| -rw-r--r-- | sci-chemistry/acpype/files/acpype.patch | 37 |
1 files changed, 37 insertions, 0 deletions
diff --git a/sci-chemistry/acpype/files/acpype.patch b/sci-chemistry/acpype/files/acpype.patch new file mode 100644 index 00000000000..9354527cc8a --- /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': |