6S-V2.1 support

[vincentschut]

What would be involved to add support for 6S-V2.1?

This is related to #31

Is it as simple as, depending on the version of 6S (available in the first line of the output of 6S), just skipping the extra 2 lines (see example in #31)?

[jason-tilley]

I too have this question. It seems you might be correct that skipping those lines would do the trick. I changed all occurrences of '1.1' to '2.1' in sixs.py (3 times), and commented out the following in outputs.py (lines 61–64):

    if len(stderr) > 0:
            # Something on standard error - so there's been an error
            print(stderr)
            raise OutputParsingError("6S returned an error (shown above) - check for invalid parameter inputs")

After doing this I get the following output from SixS.test():

6S wrapper script by Robin Wilson
Using 6S located at /opt/local/bin/sixsV2.1
Running 6S using a set of test parameters
6sV version: 2.1
The results are:
Expected result: 619.158000
Actual result: 619.158000
#### Results agree, Py6S is working correctly
0

Obviously, this isn't a fix, because you wouldn't want to disable the error checking there. But it does seem that it may be as simple as you propose.

[lukasValentin]

I am not sure if this issue is still of relevance; with the latest release of Py6S, changing the version number from 1.1 to 2.1 seems to do the trick - without any further modifications. Since I am not really an expert regarding SixS, however, I am not sure if there are not any unintended side-effects. Maybe the developer team can answer this question?

[dobedobedo]

I confirmed with Dr Wilson, and he said it's not officially supported yet. It might work, but no guarantee. Better to wait until the official announcement.