lattice737
commented
1 month ago I was running tests wrongly before. Test results:
Using executable: /app/q-e/Environ/tests/..//tests/run-pw.sh.
Test id: 240625.
Benchmark: GIT.
pw_confine - pw.in (arg(s): confine-sccs.in): Passed.
pw_confine - pw.in (arg(s): confine-ss.in): Passed.
pw_confine - pw.in (arg(s): confine-system.in): Passed.
pw_dielectric - neutral.in (arg(s): dielectric-sccs-default.in): Passed.
pw_dielectric - neutral.in (arg(s): dielectric-sccs-iter-aux.in): Passed.
pw_dielectric - neutral.in (arg(s): dielectric-sccs-psd.in): Passed.
pw_dielectric - neutral.in (arg(s): dielectric-ss-default.in): **FAILED**.
f1
ERROR: absolute error 1.03e-02 greater than 1.00e-03. (Test: 0.0018. Benchmark: 0.0121.)
pw_dielectric - neutral.in (arg(s): dielectric-ss-iter-aux.in): **FAILED**.
f1
ERROR: absolute error 1.05e-02 greater than 1.00e-03. (Test: 0.0017. Benchmark: 0.0122.)
pw_dielectric - charged.in (arg(s): dielectric-sccs-default.in): Passed.
pw_dielectric - charged.in (arg(s): dielectric-sccs-iter-aux.in): Passed.
pw_dielectric - charged.in (arg(s): dielectric-sccs-psd.in): Passed.
pw_dielectric - charged.in (arg(s): dielectric-ss-default.in): **FAILED**.
f1
ERROR: absolute error 6.40e-03 greater than 1.00e-03. (Test: 0.3552. Benchmark: 0.3488.)
pw_dielectric - charged.in (arg(s): dielectric-ss-iter-aux.in): **FAILED**.
f1
ERROR: absolute error 6.40e-03 greater than 1.00e-03. (Test: 0.355. Benchmark: 0.3486.)
pw_dielectric - neutral.in (arg(s): dielectric-sys-default.in): Passed.
pw_dielectric - neutral.in (arg(s): dielectric-sys-iter-aux.in): Passed.
pw_dielectric - charged.in (arg(s): dielectric-sys-default.in): Passed.
pw_dielectric - charged.in (arg(s): dielectric-sys-iter-aux.in): Passed.
pw_electrolyte - pw.in (arg(s): electrolyte-lmpb-sccs-stern_full.in): Passed.
pw_electrolyte - pw.in (arg(s): electrolyte-lmpb-sccs-stern_ions.in): Passed.
pw_electrolyte - pw.in (arg(s): electrolyte-lmpb-ss-stern_full.in): Passed.
pw_electrolyte - pw.in (arg(s): electrolyte-lmpb-ss-stern_ions.in): Passed.
pw_electrolyte - pw.in (arg(s): electrolyte-lpb-sccs.in): Passed.
pw_electrolyte - pw.in (arg(s): electrolyte-lpb-ss.in): Passed.
pw_externals - isolated.in (arg(s): externals_0d_vacuum_default.in): Passed.
pw_externals - isolated.in (arg(s): externals_2d_vacuum_default.in): Passed.
pw_externals - isolated.in (arg(s): externals_0d_dielectric_default.in): Passed.
pw_externals - isolated.in (arg(s): externals_2d_dielectric_default.in): Passed.
pw_externals - slab.in (arg(s): externals_0d_vacuum_default.in): Passed.
pw_externals - slab.in (arg(s): externals_2d_vacuum_default.in): Passed.
pw_externals - slab.in (arg(s): externals_0d_dielectric_default.in): Passed.
pw_externals - slab.in (arg(s): externals_2d_dielectric_default.in): Passed.
pw_field-aware - pw.in (arg(s): fa-ss.in): Passed.
pw_gcs - pw.in (arg(s): gcs-solvent.in): Passed.
pw_gcs - pw.in (arg(s): gcs-vacuum.in): Passed.
pw_ms - pw.in (arg(s): ms-solvent.in): Passed.
pw_ms - pw.in (arg(s): ms-vacuum.in): Passed.
pw_mt - neutral.in (arg(s): dielectric-default.in): Passed.
pw_mt - charged.in (arg(s): dielectric-default.in): Passed.
pw_mt - isolated.in (arg(s): externals_0d_vacuum_default.in): Passed.
pw_mt - isolated.in (arg(s): externals_0d_dielectric_default.in): Passed.
pw_periodic - neutral.in (arg(s): periodic-vacuum-default.in): Passed.
pw_periodic - charged.in (arg(s): periodic-vacuum-default.in): Passed.
pw_periodic - neutral.in (arg(s): periodic-dielectric-default.in): Passed.
pw_periodic - charged.in (arg(s): periodic-dielectric-default.in): Passed.
pw_regions - pw.in (arg(s): insphere-default.in): Passed.
pw_regions - pw.in (arg(s): outslab-default.in): Passed.
pw_slab - neutral.in (arg(s): periodic-vacuum-default.in): Passed.
pw_slab - neutral.in (arg(s): periodic-dielectric-default.in): Passed.
pw_slab - charged.in (arg(s): periodic-vacuum-default.in): Passed.
pw_slab - charged.in (arg(s): periodic-dielectric-default.in): Passed.
pw_solvent-aware - pw.in (arg(s): local-sccs.in): Passed.
pw_solvent-aware - pw.in (arg(s): sa-sccs.in): Passed.
pw_solvent-aware - pw.in (arg(s): local-ss.in): **FAILED**.
f1
ERROR: absolute error 6.40e-03 greater than 1.00e-03. (Test: 0.0439. Benchmark: 0.0503.)
pw_solvent-aware - pw.in (arg(s): sa-ss.in): **FAILED**.
f1
ERROR: absolute error 7.10e-03 greater than 1.00e-03. (Test: 0.0439. Benchmark: 0.051.)
pw_spin - radical.in (arg(s): vacuum-pcc.in): Passed.
pw_spin - radical.in (arg(s): dielectric-pcc.in): Passed.
pw_surface - pw.in (arg(s): surface-sccs-default.in): Passed.
pw_surface - pw.in (arg(s): surface-sccs-fft.in): Passed.
pw_surface - pw.in (arg(s): surface-ss-default.in): **FAILED**.
f1
ERROR: absolute error 3.e-03 greater than 1.00e-03. (Test: 0.0305. Benchmark: 0.0338.)
pw_surface - pw.in (arg(s): surface-ss-fft.in): **FAILED**.
f1
ERROR: absolute error 3.10e-03 greater than 1.00e-03. (Test: 0.0307. Benchmark: 0.08.)
pw_surface - pw.in (arg(s): surface-sys-default.in): Passed.
pw_surface - pw.in (arg(s): surface-sys-fft.in): Passed.
pw_volume - pw.in (arg(s): volume-sccs-default.in): Passed.
pw_volume - pw.in (arg(s): volume-ss-default.in): **FAILED**.
f1
ERROR: absolute error 2.64e-02 greater than 1.00e-03. (Test: 0.0305. Benchmark: 0.0569.)
pw_volume - pw.in (arg(s): volume-sys-default.in): Passed.
pw_water - neutral.in (arg(s): water-neutral-sccs-default.in): Passed.
pw_water - neutral.in (arg(s): water-neutral-ss-default.in): **FAILED**.
f1
ERROR: absolute error 3.00e-03 greater than 1.00e-03. (Test: 0.1444. Benchmark: 0.1414.)
pw_water - cation.in (arg(s): water-cation-sccs-default.in): Passed.
pw_water - cation.in (arg(s): water-cation-ss-default.in): **FAILED**.
f1
ERROR: absolute error 3.50e-03 greater than 1.00e-03. (Test: 0.58. Benchmark: 0.3423.)
pw_water - anion.in (arg(s): water-anion-sccs-default.in): Passed.
pw_water - anion.in (arg(s): water-anion-ss-default.in): **FAILED**.
f1
ERROR: absolute error 1.10e-02 greater than 1.00e-03. (Test: 0.018. Benchmark: 0.007.)
All done. ERROR: only 59 out of 71 tests passed.
Failed tests in:
/app/q-e/Environ/tests/pw_dielectric/
/app/q-e/Environ/tests/pw_solvent-aware/
/app/q-e/Environ/tests/pw_surface/
/app/q-e/Environ/tests/pw_volume/
/app/q-e/Environ/tests/pw_water/
A Dockerfile build of QE with Environ to mitigate "works on my machine" problems by automating the source downloads, dependency installations, and compilation steps in a partitioned, self-contained environment treated as an independent OS. I've arbitrarily chosen an Ubuntu OS, but best practice for a distributed library is to offer multiple OS Dockerfiles. I included SSSP pseudopotential file downloads and Python installation just as a convenience factor; I don't know how helpful those really are for regular Environ use--maybe they could be useful for demos.
I've included instructions in the comments at the start of the file, which should be friendly for folks who are unfamiliar with Docker. I'll include them here for completeness:
I only attempted to install PW, and total image build time is usually about 5 min for me. After that, it's plug and play. I tried to run a few examples, but it took a long time, and I noticed a few exceptions and warnings I didn't understand:
I wasn't sure if they were necessarily due to the build or maybe some other issue. I could not run the tests due to a syntax error in the driver:
I'm not sure if the test suite and examples are up to date and/or possibly incompatible with the OS or installation configurations I set. I'm hoping you see something I don't and we can tweak this one instance to be used by everyone (or at least the Linux-friendly audience). That in mind, feel free to edit yourself if you would build differently--this is just my best guess (haha).
Anyway, I noticed quite a few questions about installation in the support group, so I'm hoping this helps at least one person with that. It seems to me that is a barrier for some users, so I think there may be a considerable benefit to this approach.