Menu
▾
▴
cclib-svn
|
From: <bao...@us...> - 2006-04-15 09:25:22
|
Revision: 72 Author: baoilleach Date: 2006-04-15 02:25:14 -0700 (Sat, 15 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=72&view=rev Log Message: ----------- Corrected energy units for moenergies Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py Modified: trunk/src/cclib/parser/jaguarparser.py =================================================================== --- trunk/src/cclib/parser/jaguarparser.py 2006-04-15 09:12:20 UTC (rev 71) +++ trunk/src/cclib/parser/jaguarparser.py 2006-04-15 09:25:14 UTC (rev 72) @@ -113,7 +113,7 @@ while line.strip(): temp = line.strip().split() for i in range(0,len(temp),2): - self.moenergies[0].append(float(temp[i])) + self.moenergies[0].append(convertor(float(temp[i]),"hartree","eV")) self.mosyms[0].append(temp[i+1]) line = inputfile.next() self.moenergies = Numeric.array(self.moenergies,"f") This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <bao...@us...> - 2006-04-17 20:44:22
|
Revision: 76 Author: baoilleach Date: 2006-04-17 13:44:09 -0700 (Mon, 17 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=76&view=rev Log Message: ----------- Parse IR frequency info. Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py Modified: trunk/src/cclib/parser/jaguarparser.py =================================================================== --- trunk/src/cclib/parser/jaguarparser.py 2006-04-17 20:43:24 UTC (rev 75) +++ trunk/src/cclib/parser/jaguarparser.py 2006-04-17 20:44:09 UTC (rev 76) @@ -64,6 +64,7 @@ if not hasattr(self,"scfvalues"): self.scfvalues = [] self.logger.info("Creating attribute: scfvalues") + values = [] while line[0:4]=="etot": if line[39:47].strip(): denergy = float(line[39:47]) @@ -72,8 +73,9 @@ # or should we just ignore the values in this line ddensity = float(line[48:56]) maxdiiserr = float(line[57:65]) - self.scfvalues.append([denergy,ddensity,maxdiiserr]) + values.append([denergy,ddensity,maxdiiserr]) line = inputfile.next() + self.scfvalues.append(values) if line[1:5]=="SCFE": # Get the energy of the molecule @@ -128,10 +130,40 @@ self.logger.info("Creating attribute: nbasis") self.nbasis = float(line.strip().split()[-1]) + if line[2:23]=="start of program freq": +# IR stuff + self.logger.info("Creating attribute: vibfreqs") + self.vibfreqs = [] + blank = inputfile.next() + line = inputfile.next(); line = inputfile.next() + blank = inputfile.next() + + freqs = inputfile.next() + while freqs!=blank: + temp = freqs.strip().split() + self.vibfreqs.extend(map(float,temp[1:])) + temp = inputfile.next().strip().split() + if temp[0]=="symmetries": # May go straight from frequencies to reduced mass + if not hasattr(self,"vibsyms"): + self.logger.info("Creating attributes: vibsyms, vibirs") + self.vibsyms = [] + self.vibirs = [] + self.vibsyms.extend(map(self.normalisesym,temp[1:])) + temp = inputfile.next().strip().split() + self.vibirs.extend(map(float,temp[1:])) + reducedmass = inputfile.next() + line = inputfile.next() + while line!=blank: # Read the cartesian displacements + line = inputfile.next() + freqs = inputfile.next() + self.vibfreqs = Numeric.array(self.vibfreqs) + if hasattr(self,"vibirs"): + self.vibirs = Numeric.array(self.vibirs) + inputfile.close() - if hasattr(self,"scfvalues"): - self.scfvalues = Numeric.array(self.scfvalues,"f") +## if hasattr(self,"scfvalues"): +## self.scfvalues = Numeric.array(self.scfvalues,"f") if hasattr(self,"scfenergies"): self.scfenergies = Numeric.array(self.scfenergies,"f") This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <bao...@us...> - 2006-06-18 15:24:22
|
Revision: 219 Author: baoilleach Date: 2006-06-18 08:24:17 -0700 (Sun, 18 Jun 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=219&view=rev Log Message: ----------- Implemented pylint recommendations on spacing Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <bao...@us...> - 2006-08-06 20:51:40
|
Revision: 287 Author: baoilleach Date: 2006-08-06 13:51:29 -0700 (Sun, 06 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=287&view=rev Log Message: ----------- Jaguar parser: Extended parser to deal with Jag6.4 scfvalues and vibirs Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <bao...@us...> - 2006-08-15 10:10:29
|
Revision: 303 Author: baoilleach Date: 2006-08-15 03:10:14 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=303&view=rev Log Message: ----------- Jaguar parser: Added normalisesym, with symmetries taken from the example Jaguar files supplied with the Jaguar distribution. Updated the wiki with these symmetries. Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <bao...@us...> - 2006-08-15 15:18:22
|
Revision: 305 Author: baoilleach Date: 2006-08-15 08:18:16 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=305&view=rev Log Message: ----------- Jaguar parser: Updating the docstring of normalisesym. Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <ate...@us...> - 2006-10-24 01:24:34
|
Revision: 380
http://svn.sourceforge.net/cclib/?rev=380&view=rev
Author: atenderholt
Date: 2006-10-23 18:24:30 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
Jaguar: Parse aonames and mocoeffs for the restricted case
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-24 01:57:30
|
Revision: 381
http://svn.sourceforge.net/cclib/?rev=381&view=rev
Author: atenderholt
Date: 2006-10-23 18:57:25 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
Jaguar parser: parse number of alpha and beta orbitals; parse moenergies
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-31 01:46:21
|
Revision: 395
http://svn.sourceforge.net/cclib/?rev=395&view=rev
Author: atenderholt
Date: 2006-10-30 17:45:56 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
Jaguar parser: When parsing is finished, make sure the update() function of the progress class is called with nstep; also, changed the type of mocoeffs and aooverlaps from "d" to "f" so that there is no longer a TypeError when running a MPA calc
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-10-31 01:59:40
|
Revision: 397
http://svn.sourceforge.net/cclib/?rev=397&view=rev
Author: atenderholt
Date: 2006-10-30 17:59:28 -0800 (Mon, 30 Oct 2006)
Log Message:
-----------
Jaguar: Added the coreelectrons attribute, although it only fills it with 0 since we don't have an example file with a frozen core
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2006-11-13 18:18:56
|
Revision: 411
http://svn.sourceforge.net/cclib/?rev=411&view=rev
Author: atenderholt
Date: 2006-11-13 10:18:53 -0800 (Mon, 13 Nov 2006)
Log Message:
-----------
Jaguar parser: Updated to new nmo API.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2007-02-21 08:06:01
|
Revision: 528
http://svn.sourceforge.net/cclib/?rev=528&view=rev
Author: baoilleach
Date: 2007-02-21 00:05:58 -0800 (Wed, 21 Feb 2007)
Log Message:
-----------
2 more tests pass! Fixed problem with length of geotargets in Jaguar.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2007-02-21 19:49:43
|
Revision: 534
http://svn.sourceforge.net/cclib/?rev=534&view=rev
Author: baoilleach
Date: 2007-02-21 11:48:48 -0800 (Wed, 21 Feb 2007)
Log Message:
-----------
Revert: debug statements in jaguarparser.py included in r532 by accident
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <ate...@us...> - 2007-03-23 06:08:52
|
Revision: 588
http://svn.sourceforge.net/cclib/?rev=588&view=rev
Author: atenderholt
Date: 2007-03-22 23:08:50 -0700 (Thu, 22 Mar 2007)
Log Message:
-----------
Jaguar parser: Make mocoeffs dimensions be based on the size of moenergies[0] and [1]; only for unrestricted right now. Doesn't break any test files and fixes files where only some of the virtual orbitals are printed.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-07-25 15:18:50
|
Revision: 268 Author: baoilleach Date: 2006-07-25 08:18:41 -0700 (Tue, 25 Jul 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=268&view=rev Log Message: ----------- Jaguar: Reads in aooverlaps. Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <bao...@us...> - 2006-08-15 15:15:18
|
Revision: 304 Author: baoilleach Date: 2006-08-15 08:15:11 -0700 (Tue, 15 Aug 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=304&view=rev Log Message: ----------- Jaguar parser: Normalisesym can now handle orbitals with E symmetry. Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
|
From: <ate...@us...> - 2006-10-24 02:18:06
|
Revision: 382
http://svn.sourceforge.net/cclib/?rev=382&view=rev
Author: atenderholt
Date: 2006-10-23 19:18:04 -0700 (Mon, 23 Oct 2006)
Log Message:
-----------
Jaguar parser: Handle unrestricted moenergies in Jaguar 6.0. There appears to be an inconsistent number of moenergies in Jaguar 6.5 so it fails on the regression test; recommend removing those files since they are incomplete.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2006-12-08 09:40:05
|
Revision: 442
http://svn.sourceforge.net/cclib/?rev=442&view=rev
Author: baoilleach
Date: 2006-12-08 01:40:00 -0800 (Fri, 08 Dec 2006)
Log Message:
-----------
Added vibdisps for Jaguar.
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
|
From: <bao...@us...> - 2007-02-14 19:59:50
|
Revision: 520
http://svn.sourceforge.net/cclib/?rev=520&view=rev
Author: baoilleach
Date: 2007-02-14 11:59:44 -0800 (Wed, 14 Feb 2007)
Log Message:
-----------
Jaguar parser, atomcoords: Got two more tests to pass by avoiding including the input geometry twice
Modified Paths:
--------------
trunk/src/cclib/parser/jaguarparser.py
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
×
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.
Thanks for helping keep SourceForge clean.
X