Information, downloads and news for users and developers
Author: Eleanor C R Green
Eleanor leads the development of the HPx-eos (compositionally-dependent equations of state based on the Holland & Powell dataset), and the associated phase equilibrium calculation software THERMOCALC. She runs the hpxeosandthermocalc site and discussion group. Find out more about Eleanor and the international team of geoscientists behind the HPx-eos at
Luca Ziberna and I are planning to hold a workshop in Trieste, Italy, in the first week of September 2020 (the week before the European Mineralogy Conference in Krakow, 6-10 September).
The workshop will focus on the HPx-eos and their use, with THERMOCALC as our main modelling tool.
At this stage we’d like to hear from the community which might attract more interest:
a workshop with substantial time spent on getting started with THERMOCALC
a more wide-ranging exploration of potential applications for the HPx-eos and phase equilibrium modelling in general – i.e. with more interest for those who don’t want to use THERMOCALC itself, or are already expert users.
If you’d potentially be interested in coming to this workshop, please let us know what sort of content you’d be interested in! You can do this via the poll on the workshop webpage, through the discussion group, or by contacting us directly.
As usual, the development of tc350 is partly driven by our long term plans, and partly in response to problems and requests raised by users. In this case, many of the changes since December’s release are user-driven (this is great – please keep commenting!). They mainly relate to new scripts, making input/output more flexible, and also to the printing of more comprehensive output. The changes are detailed in the release notes bundled with the software download – please do read these carefully!
Looking ahead, Eleanor and John have just been discussing TawnyCALC, one of two upcoming extension packs to THERMOCALC.
TawnyCALC will automate various problems that involve driving THERMOCALC along a path, doing dogmin calculations at each step. Fractionation calculations are an obvious example. We currently plan to have it running online via a Jupyter interface.
The second extension pack, TammaCALC, will allow a set of phase diagram calculations to be made simultaneously and repeatedly. It will facilitate various uncertainty calculations.
Okay, various problems are cropping up, which I am working on:
Windows downloads of THERMOCALC produce empty files: fixed, new versions dated 13-12-2019.
Windows download of DRAWPD 1.17 not working: this is a bug, which we are working to fix. Meanwhile, I’ve uploaded DRAWPD 1.15 for Windows, which should work.
tc-mb50NCKFMASHTO and tc-ig50NCKFMASHTOCr don’t always run: new versions of igneous and metabasite input files uploaded, dated 13-12-2019. The problem here was a minor formatting error, resulting from the very last change to tc350 before uploading (tc350 has been changing up to twice a day for the last few weeks!). The formatting changes relate to making the syntax of axfiles stricter, providing more transparency for users and less chance of unintended consequences for developers.
I’m about to put THERMOCALCs 3.47 and 3.50 online, along with HPx-eos input files. Not much here yet for new users, or for people who want to use the HPx-eos in a different program. This will take a bit longer, due to other work pressures, but I do aim to have the website largely complete within the next few months. Meanwhile do feel free to join the Discussion Group.
Update 13-12-19: I’m working to get the Windows downloads working… please check back later if you’re looking for these.
RP and Eleanor are almost ready to commit to uploading a beta version of THERMOCALC 3.50. This is not all good news for users, since it requires its own axfile format, containing more information and stricter syntax. Nevertheless we’re delighted with it, since, among other things (lots of things under the hood), it features:
fully transparent x-eos descriptions in the -it file (i.e. sufficient to implement the x-eos elsewhere)
new csv format output for more flexible plotting
avT reinstated; both avP and avT now select reactions for their small uncertainties rather than their linearity (had anyone noticed avT was missing?!)
more controllable and extensive output from dogmin calcs, dataset extraction mode, and multiple-reaction thermobarometry.
Many users may never have had a copy of version 3.46 or 3.47, so may not yet have discovered the -ic output file. In here, THERMOCALC prints full details of the calculation, including compositional/structural information in terms of molar oxides and site fractions, and numerous thermodynamic variables. What other/different output should we have?
We’re delighted to welcome Simon to Melbourne, where he began his stay with a trip to Prahran market (left). Simon will be learning about xeos development with Eleanor, aiming to calibrate a single clinopyroxene HPx-eos to replace the three that are currently used in different geological contexts. He will also help to manage this website.
Simon recently gained his PhD, working with Johann Diener at the University of Cape Town, with a thesis entitled High-temperature metamorphism in the western Namaqua-Natal Metamorphic Province (South Africa): implications for low-pressure granulite terranes.