Lammps dump reader #1889
Lammps dump reader #1889
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Btw, we can't merge this into a 0.18.1 because it is a new feature. Do you want to hammer out a quick 0.18.1 and then move forward to 0.19.0 or 1.0.0? |
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@orbeckst yeah one day I'll manage to get a patch release out. There's no point holding this back just so we can have an X.1 release, if this gets finished and merged it'll force 19.0 I guess. We should have a release soon |
| Will automatically convert positions from their scaled/fractional | ||
| representation to their real values. | ||
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| .. versionadded:: 0.18.1 |
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Has to be 0.19.0 because it is a new feature.
| self._file.close() | ||
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| def _read_frame(self, frame): | ||
| self._file.seek(self._offsets[frame]) |
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Does seek work on compressed files?
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Apparently yes, we test seeking and reading which relies on this
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| Only reads atom ids. Sets all masses to 1.0. | ||
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| .. versionadded:: 0.18.1 |
| assert ts.frame == i | ||
| assert ts.data['step'] == i * 500 | ||
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| def test_seeking(self, u, reference_positions): |
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Please also test compressed files: zip, gzip, bz2
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| class TestLammpsDumpReader(object): | ||
| @pytest.fixture() |
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You could save your data file as bz2 compressed and then create fixtures that create the uncompressed, gz, and zip versions for the test.
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Can you please fix the docs https://travis-ci.com/MDAnalysis/mdanalysis/jobs/123399600 and the linter is also unhappy. |
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@richardjgowers before you merge this, consider if you don't want to push out a quick 0.18.1 – we had two users already complaining about #1872 . If we move to 0.19.0 then invariably it will take much longer to get a new release out. |
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Releasing a 19.0 is the same effort as a 18.1. No reason why we can’t do a
skinny 19.0 / no reason in holding back features.
…On Fri, May 11, 2018 at 3:29 PM, Oliver Beckstein ***@***.***> wrote:
@richardjgowers <https://github.com/richardjgowers> before you merge
this, consider if you don't want to push out a quick 0.18.1 – we had two
users already complaining about #1872
<#1872> . If we move to
0.19.0 then invariably it will take much longer to get a new release out.
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Fair enough.
… On May 11, 2018, at 12:31 PM, Richard Gowers ***@***.***> wrote:
Releasing a 19.0 is the same effort as a 18.1. No reason why we can’t do a
skinny 19.0 / no reason in holding back features.
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I agree that we should release soon though
On Fri, May 11, 2018 at 3:33 PM, Oliver Beckstein <[email protected]>
wrote:
… Fair enough.
> On May 11, 2018, at 12:31 PM, Richard Gowers ***@***.***>
wrote:
>
> Releasing a 19.0 is the same effort as a 18.1. No reason why we can’t do
a
> skinny 19.0 / no reason in holding back features.
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Fixes #1888
Changes made in this Pull Request:
Still needs docs, tests for a triclinic system