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From: Karol L. <kar...@kn...> - 2007-01-29 22:07:25
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Hi all, I'm wondering - why is there a separate branch for developing the Molpro parser? And also, if I'd want to add a parser for another program, would the procedure be to do it first in a new branch? Karol -- written by Karol Langner Mon Jan 29 23:05:04 CET 2007 |
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From: Karol L. <kar...@kn...> - 2007-06-10 18:11:16
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Is there a reason for not merging the Molpro parser into trunk? Alot of attributes are parsed already, and I am willing to add a few more. -- written by Karol Langner Sun Jun 10 20:06:46 CEST 2007 |
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From: Noel O'B. <bao...@gm...> - 2007-06-11 15:32:49
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Unless it going to make the next release, please don't merge it. At release time, it's easy for me to make an error trying to remove all references to a parser that isn't included. On 10/06/07, Karol Langner <kar...@kn...> wrote: > Is there a reason for not merging the Molpro parser into trunk? Alot of > attributes are parsed already, and I am willing to add a few more. > > -- > written by Karol Langner > Sun Jun 10 20:06:46 CEST 2007 > > ------------------------------------------------------------------------- > This SF.net email is sponsored by DB2 Express > Download DB2 Express C - the FREE version of DB2 express and take > control of your XML. No limits. Just data. Click to get it now. > http://sourceforge.net/powerbar/db2/ > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
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From: Karol L. <kar...@kn...> - 2007-06-11 15:43:54
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The parser is pretty mature. How many of the attributes would you say it should support in order for it to make in to the next release? On Monday 11 June 2007 17:32, Noel O'Boyle wrote: > Unless it going to make the next release, please don't merge it. At > release time, it's easy for me to make an error trying to remove all > references to a parser that isn't included. > > On 10/06/07, Karol Langner <kar...@kn...> wrote: > > Is there a reason for not merging the Molpro parser into trunk? Alot of > > attributes are parsed already, and I am willing to add a few more. -- written by Karol Langner Mon Jun 11 17:41:24 CEST 2007 |
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From: Noel O'B. <bao...@gm...> - 2007-06-12 16:23:51
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Looking at the boxes not ticked on the "development parsed data", I would say it needs some more work - for example, it's currently not usable by GaussSum or PyMOlyze. If you can create the input files, I can do some of this. I'm pretty busy at the moment, and haven't had a chance to really catch up with what you have been doing, but we should start thinking about what's going to be in the next release and start focussing on this... Noel On 11/06/07, Karol Langner <kar...@kn...> wrote: > The parser is pretty mature. How many of the attributes would you say it > should support in order for it to make in to the next release? > > On Monday 11 June 2007 17:32, Noel O'Boyle wrote: > > Unless it going to make the next release, please don't merge it. At > > release time, it's easy for me to make an error trying to remove all > > references to a parser that isn't included. > > > > On 10/06/07, Karol Langner <kar...@kn...> wrote: > > > Is there a reason for not merging the Molpro parser into trunk? Alot of > > > attributes are parsed already, and I am willing to add a few more. > > -- > written by Karol Langner > Mon Jun 11 17:41:24 CEST 2007 > |
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From: Adam T. <a-t...@st...> - 2007-06-12 17:58:52
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> I'm pretty busy at the moment, and haven't had a chance to really > catch up with what you have been doing, but we should start thinking > about what's going to be in the next release and start focussing on > this... I too have been pretty busy and have just finally caught up on reading all of the post you two have made in the last several days. Not that I'll have loads of time in the coming weeks as I'm hopefully wrapping up another project and going to start writing, but I figured I should provide some of my thoughts... ;-) I agree that we should start talking about the next release. Some things for discussion (or clarification for me as I'm not quite sure where everything stands): 1) Is the parser refactoring completely finished? It looks to be successfully merged into trunk, but I haven't really played with it. 2) Do we still want to support Numeric with this release? I've installed numpy on my computer, so I doubt I'd even notice a Numeric bug. 3) The molpro parser: It'd be nice to include another parser, but I agree with Noel that we shouldn't include it unless it is basically finished. 4) The XML format that Karol brought up in another thread. What if we created another module (say 'format') that allows parser objects to be saved in various formats? cclib could support XML, JSON, commented checkpoint files, etc. 5) DOS plots. This is something I've been meaning to add back to PyMOlyze at some point, but since it's something that's also used in GaussSum, along with just being generally useful for random scripts, what do you think about including some code in the method module for this? That's all I can think of at the moment. Adam |
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From: Karol L. <kar...@kn...> - 2007-06-12 21:07:03
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On Tuesday 12 June 2007 19:58, Adam Tenderholt wrote: > > I'm pretty busy at the moment, and haven't had a chance to really > > catch up with what you have been doing, but we should start thinking > > about what's going to be in the next release and start focussing on > > this... > > I too have been pretty busy and have just finally caught up on > reading all of the post you two have made in the last several days. > Not that I'll have loads of time in the coming weeks as I'm hopefully > wrapping up another project and going to start writing, but I figured > I should provide some of my thoughts... ;-) I am starting new projects now, and I would like to use cclib for them since that has proved pretty effective. > I agree that we should start talking about the next release. Some > things for discussion (or clarification for me as I'm not quite sure > where everything stands): > > 1) Is the parser refactoring completely finished? It looks to be > successfully merged into trunk, but I haven't really played with it. The refactoring is finished to the extent I was willing to work on it. Some more things could be done for sure (possibly using a ditionary of functions like we discussed), but I have no time for this now. Still, after what was done the parsers should be easier to maintain and expand, and the progress output is more unified. > 2) Do we still want to support Numeric with this release? I've > installed numpy on my computer, so I doubt I'd even notice a Numeric > bug. They eigenvalue solver in Numeric (LinearAlgebra, actually) does not work correctly on my computer. I'm not sure if this is just my machine, but it breaks the Lowdin Analysis method I recently added. I am all for dumping Numeric before the next release. > 3) The molpro parser: It'd be nice to include another parser, but I > agree with Noel that we shouldn't include it unless it is basically > finished. I think I can get it to an acceptable state (usable by GaussSum/PyMOlyze). > 4) The XML format that Karol brought up in another thread. What if we > created another module (say 'format') that allows parser objects to > be saved in various formats? cclib could support XML, JSON, commented > checkpoint files, etc. Noel already got me thinking about formats other than XML. In the long run it doesn't matter to me, I just need to have a comfortable way to store (chosen) output from various programs. Even better if it takes up less space than the output text files. > 5) DOS plots. This is something I've been meaning to add back to > PyMOlyze at some point, but since it's something that's also used in > GaussSum, along with just being generally useful for random scripts, > what do you think about including some code in the method module for > this? I've never used DOS before in my work but they are nice to look at :) -- written by Karol Langner Tue Jun 12 22:43:53 CEST 2007 |
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From: Karol L. <kar...@kn...> - 2007-06-12 20:44:57
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On Tuesday 12 June 2007 18:23, Noel O'Boyle wrote: > Looking at the boxes not ticked on the "development parsed data", I > would say it needs some more work - for example, it's currently not > usable by GaussSum or PyMOlyze. If you can create the input files, I > can do some of this. Could you list the attributes that should be parsed in order for it to be usable by GaussSum and PyMOlyze? > I'm pretty busy at the moment, and haven't had a chance to really > catch up with what you have been doing, but we should start thinking > about what's going to be in the next release and start focussing on > this... I agree, that's where this thread is leading us. I try not to do anything serious without writing about it here and getting your input first. -- written by Karol Langner Tue Jun 12 22:40:14 CEST 2007 |
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From: Adam T. <a-t...@st...> - 2007-06-12 21:18:35
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> Could you list the attributes that should be parsed in order for it > to be > usable by GaussSum and PyMOlyze? PyMOlyze uses mocoeffs and aonames at the very least for CSPA. Also needed are aooverlaps (for MPA, and possibly more), and atomcoords and atomnos (for the fun graphical stuff). Adam |
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From: Karol L. <kar...@kn...> - 2007-06-15 17:13:26
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I thought I'd catalyze the discussion about the next release some more by starting this thread :). I changed some things on the wiki "Progress" page, perhaps that is the best place to get some clear goals for the next release? Karol -- written by Karol Langner Fri Jun 15 19:08:25 CEST 2007 |
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From: Karol L. <kar...@kn...> - 2007-07-09 07:53:24
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On Tuesday 12 June 2007 12:23, Noel O'Boyle wrote: > Looking at the boxes not ticked on the "development parsed data", I > would say it needs some more work - for example, it's currently not > usable by GaussSum or PyMOlyze. If you can create the input files, I > can do some of this. Since this post I've added alot of code to the Molpro parser (see http://cclib.sourceforge.net/wiki/index.php/Development_parsed_data for details), and most of the needed test files. So maybe it is time now to move it to the trunk and get it synched with the other tests? -- written by Karol Langner Mon Jul 9 09:47:24 EDT 2007 |
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From: Noel O'B. <bao...@gm...> - 2007-07-09 09:09:40
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OK - go for it! I hope to do more cclib development in the near future, now that I've gotten GaussSum using the SVN trunk of cclib. Noel On 09/07/07, Karol Langner <kar...@kn...> wrote: > On Tuesday 12 June 2007 12:23, Noel O'Boyle wrote: > > Looking at the boxes not ticked on the "development parsed data", I > > would say it needs some more work - for example, it's currently not > > usable by GaussSum or PyMOlyze. If you can create the input files, I > > can do some of this. > > Since this post I've added alot of code to the Molpro parser (see > http://cclib.sourceforge.net/wiki/index.php/Development_parsed_data for > details), and most of the needed test files. So maybe it is time now to move > it to the trunk and get it synched with the other tests? > > -- > written by Karol Langner > Mon Jul 9 09:47:24 EDT 2007 > |
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From: Karol L. <kar...@kn...> - 2007-07-09 19:30:42
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On Monday 09 July 2007 05:09, Noel O'Boyle wrote: > OK - go for it! I hope to do more cclib development in the near > future, now that I've gotten GaussSum using the SVN trunk of cclib. OK, done. A number of tests still don't pass, but the overall situation is quite good. I might not get around to fixing all of them before I get back mid-august, however. > On 09/07/07, Karol Langner <kar...@kn...> wrote: > > On Tuesday 12 June 2007 12:23, Noel O'Boyle wrote: > > > Looking at the boxes not ticked on the "development parsed data", I > > > would say it needs some more work - for example, it's currently not > > > usable by GaussSum or PyMOlyze. If you can create the input files, I > > > can do some of this. > > > > Since this post I've added alot of code to the Molpro parser (see > > http://cclib.sourceforge.net/wiki/index.php/Development_parsed_data for > > details), and most of the needed test files. So maybe it is time now to > > move it to the trunk and get it synched with the other tests? > > > > -- > > written by Karol Langner > > Mon Jul 9 09:47:24 EDT 2007 -- written by Karol Langner Mon Jul 9 21:26:56 EDT 2007 |
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From: Adam T. <a-t...@st...> - 2007-01-29 22:14:52
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Hi Karol, Noel and I decided it made sense to move Molpro (and any new parsers) to their own branch for development until they are stable and ready for inclusion in a release. We discussed it on a previous thread awhile back, but under a different name. Here is the relevant text from Noel: "...I was suggesting that development for new parsers should be done on a branch, e.g. the molpro parser branch. This would only have tests and data files for molpro, for instance, and wouldn't contain the bridges, methods, etc. modules, so that development would be more focused (and the only changes would be parser related). Since Jaguar is slated for inclusion in the next release, I think it'd be easier at this stage to leave it on the trunk and do the final development there." Out of curiosity, what parser are you thinking of adding? Adam |
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From: Karol L. <kar...@kn...> - 2007-01-29 23:05:39
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On Monday 29 of January 2007 23:14, you wrote: > Hi Karol, > > Noel and I decided it made sense to move Molpro (and any new parsers) > to their own branch for development until they are stable and ready > for inclusion in a release. We discussed it on a previous thread > awhile back, but under a different name. Here is the relevant text > from Noel: > > "...I was suggesting that development for new parsers should be done > on a branch, e.g. the molpro parser branch. This would only have > tests and data files for > molpro, for instance, and wouldn't contain the bridges, methods, etc. > modules, so that development would be more focused (and the only > changes would be parser related). Since Jaguar is slated for > inclusion in the next release, I think it'd be easier at this stage > to leave it on the trunk and do the final development there." OK - I'll dig into the archives when needed. > Out of curiosity, what parser are you thinking of adding? > > Adam I was thinking about Molcas. Maybe also mpqc when I have more time, for fun. Karol -- written by Karol Langner Mon Jan 29 23:39:46 CET 2007 |
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From: Noel O'B. <bao...@gm...> - 2007-01-30 08:12:03
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I would now modify my earlier quote slightly...if you are working on a new parser just create a new branch of the trunk and start hacking - don't worry about removing the bridges, and other modules, which is what I suggest below. On 29/01/07, Karol Langner <kar...@kn...> wrote: > On Monday 29 of January 2007 23:14, you wrote: > > Hi Karol, > > > > Noel and I decided it made sense to move Molpro (and any new parsers) > > to their own branch for development until they are stable and ready > > for inclusion in a release. We discussed it on a previous thread > > awhile back, but under a different name. Here is the relevant text > > from Noel: > > > > "...I was suggesting that development for new parsers should be done > > on a branch, e.g. the molpro parser branch. This would only have > > tests and data files for > > molpro, for instance, and wouldn't contain the bridges, methods, etc. > > modules, so that development would be more focused (and the only > > changes would be parser related). Since Jaguar is slated for > > inclusion in the next release, I think it'd be easier at this stage > > to leave it on the trunk and do the final development there." > > OK - I'll dig into the archives when needed. > > > Out of curiosity, what parser are you thinking of adding? > > > > Adam > > I was thinking about Molcas. Maybe also mpqc when I have more time, for fun. > > Karol > > -- > written by Karol Langner > Mon Jan 29 23:39:46 CET 2007 > > ------------------------------------------------------------------------- > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to share your > opinions on IT & business topics through brief surveys - and earn cash > http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
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