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| author |   Michael Mair-Keimberger (asterix) <m.mairkeimberger@gmail.com> | 2017-01-30 17:54:16 +0100 |
|---|---|---|
| committer |   David Seifert <soap@gentoo.org> | 2017-01-31 09:40:41 +0100 |
| commit | b9f23246c2edf82e3be7fb4c05f5eb9d03459840 (patch) | |
| tree | 5d00e0fcf2e4f7442c4991096a041757f5506cb0 /sci-chemistry/acpype | |
| parent | dev-ros/python_qt_binding: bump to 0.3.2 (diff) | |
| download | gentoo-b9f23246c2edf82e3be7fb4c05f5eb9d03459840.tar.gz gentoo-b9f23246c2edf82e3be7fb4c05f5eb9d03459840.tar.bz2 gentoo-b9f23246c2edf82e3be7fb4c05f5eb9d03459840.zip | |
sci-chemistry/acpype: remove unused patch
Closes: https://github.com/gentoo/gentoo/pull/3730
Diffstat (limited to 'sci-chemistry/acpype')
| -rw-r--r-- | sci-chemistry/acpype/files/acpype.patch | 37 |
1 files changed, 0 insertions, 37 deletions
diff --git a/sci-chemistry/acpype/files/acpype.patch b/sci-chemistry/acpype/files/acpype.patch deleted file mode 100644 index 9354527cc8a9..000000000000 --- 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': |