ASAP is a massively parallel molecular dynamics simulator for ASE.#5200
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| python = 'Python' | ||
| pythonver = '3.5.2' | ||
| versionsuffix = '-%s-%s' % (python, pythonver) |
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please drop the python & pythonver variables, and use -Python-%(pyver)s as versionsuffix (and move it up below version =
| versionsuffix = '-%s-%s' % (python, pythonver) | ||
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| ase = 'ASE' | ||
| asever = '3.15.0' |
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no need for these either, only used in one place, just include the values directly in dependencies like you should for Python
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@boegel Sorry about the style problems, I should have known. I have fixed it. I also abandon the iomkl toolchain version for now, as building with iomkl-2017b and depending on a Python built with foss-2017b cause a dependency conflict that Travis picks up. It works, however, fine on our cluster. I will look into providing an Intel compiled version later. It does give a factor two in performance, so it is worth it. :) |
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Test report by @boegel |
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Test report by @boegel |
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Test report by @boegel |
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Going in, thanks @schiotz! |
(created using
eb --new-pr)