Sagar Gaur (firzens)

ADF licence has probably expired recently :/ .Its still listed under list of programs available in the University clusters, but didn't load. Sorry, to ruin your excitement. Same issue with...

Not sure what would be a good way to coordinate. For now I am using Google sheets to track things. (https://docs.google.com/spreadsheets/d/1mA360PbAQKSWoM9nNp5oJntb9MYouDBxGFF8l5_43vE/edit?usp=sharing)

I am using Input coordinates used in `Datlon`, because they are quite common in other programs. For C atom based inputs `C 0.0 0.0 0.0` dvb: ``` C -1.4152533224 0.2302217854...

I would like to help. Can you provide more information about what needs to be done?

I suggest using constructor overloading or some sort of implicit URL validation for the input filename. The second approach can be easily implemented in the `openlogfile` module of [parser/logfileparser.py](https://github.com/cclib/cclib/blob/master/src/cclib/parser/logfileparser.py#L128). After...

I believe ccget has support for file handling after PR #351 ([change](https://github.com/cclib/cclib/commit/9c15985c85a2b198a2b8a7411a20628220a990ad#diff-77f83a1127aa56589d06e360cca19da9)). Please verify. The following is working for me, ``` ccget -l https://raw.githubusercontent.com/cclib/cclib/master/data/Molpro/basicMolpro2012/dvb_gopt.log https://raw.githubusercontent.com/cclib/cclib/master/data/Molpro/basicMolpro2012/h2o_mp2.out ``` and giving output: ```...

Yes, I will look into making the tests. On 13-May-2017 5:46 AM, "Karol M. Langner" wrote: > @gaursagar Could you make sure we have > appropriate unit tests for this?...

`ccget` [calls](https://github.com/cclib/cclib/blob/master/src/scripts/ccget#L156) `ccopen` via `ccread` for all sorts of file handling including URL IO. Tests for these already cover [URL handling](https://github.com/cclib/cclib/blob/master/test/io/testccio.py#L88). If there is any interest in testing `ccget` as...

Any suggestions regarding what approach to take? On 15-May-2017 8:17 PM, "Eric Berquist" wrote: > If there is any interest in testing ccget as a script, can we consider >...

Breaking ccget into functions​ would be a better idea. Currently it is a single large function, making writing python unittests not so straightforward. On 16-May-2017 9:25 AM, "Karol M. Langner"...