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Merged
merged 56 commits into from
Apr 6, 2023
Merged

daisy-chained example #222

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4f4d44b
raise an error if unknown property is asked for in error scripts
gelzinyte Jan 31, 2023
955a4df
bug fixes
gelzinyte Jan 31, 2023
a8cd03f
long diverse mlip fitting example
gelzinyte Jan 31, 2023
0501083
hide test cell
gelzinyte Jan 31, 2023
056f252
reference to the example in index
gelzinyte Jan 31, 2023
a268d6b
rename
gelzinyte Mar 1, 2023
3a59a6d
initial review feedback
gelzinyte Mar 1, 2023
95b8f77
give clearer names to "inputs"
gelzinyte Mar 1, 2023
8f26695
added map function
gelzinyte Mar 1, 2023
7f25a4c
Merge branch 'main' into gap_fit_wfl_example
gelzinyte Mar 1, 2023
53e5a27
more feedback from review
gelzinyte Mar 1, 2023
6324931
skip gap_fit if file is present, default False
gelzinyte Mar 1, 2023
6ddbd8e
more feedback from review
gelzinyte Mar 1, 2023
4481f7a
turn on CI testing
gelzinyte Mar 1, 2023
5fcc50f
filter out trajectory on the go
gelzinyte Mar 1, 2023
8a6bfa0
install xtb-python for an example
gelzinyte Mar 1, 2023
2f6b449
random seed and testing rmses
gelzinyte Mar 2, 2023
f2c2c47
use wfl.map more often
gelzinyte Mar 2, 2023
b743529
add typing_extensions for xtb
gelzinyte Mar 3, 2023
d2c986f
fit.gap.simple better file skipping
gelzinyte Mar 3, 2023
20e4acb
suscriptable configset
gelzinyte Mar 3, 2023
5afd9a5
clear_outputs
gelzinyte Mar 3, 2023
f4e4889
support for arbitary property errors
gelzinyte Mar 3, 2023
c5a63de
Add OutputSpec.write and a simple test
bernstei Mar 3, 2023
5445057
Revive OutputSpec(... set_tags=dict) from old version
bernstei Mar 3, 2023
1c1c7db
Fix handling of globals in pytest test_example code block exec, and i…
bernstei Mar 3, 2023
1fb25f7
set_tags -> tags
gelzinyte Mar 6, 2023
a4a4fce
use OutputSpec tags
gelzinyte Mar 6, 2023
0b74f48
looser requirement for error tests
gelzinyte Mar 6, 2023
d2ed765
set_tags to tags
gelzinyte Mar 6, 2023
06bf943
bug
gelzinyte Mar 6, 2023
24f9f6b
hide some cells
gelzinyte Mar 7, 2023
bdfc452
undo configset subscription changes
gelzinyte Mar 7, 2023
e19b28c
update ref_errors to CI and relax threshold
gelzinyte Mar 7, 2023
16f6040
attempt at remote github test
gelzinyte Mar 7, 2023
e6194cf
update testing notebooks that require expyre
gelzinyte Mar 7, 2023
db4d2a2
some debugging things
gelzinyte Mar 7, 2023
cd52fac
debugging
gelzinyte Mar 7, 2023
39112ea
Avoid attempt to use undefined stdout gathering remote job results
bernstei Mar 7, 2023
f3b97ff
clean up example
gelzinyte Mar 8, 2023
b434110
typo
gelzinyte Mar 8, 2023
f2db9d2
undo changes to github CI
gelzinyte Mar 8, 2023
235070f
random seed for embedding RDKit molecule form smiles
gelzinyte Mar 8, 2023
dd9a672
bug: need to skip pytest if "github" is not among expyre systems
gelzinyte Mar 8, 2023
e56bb29
update remote info to github
gelzinyte Mar 10, 2023
a2013c0
forgotten assert False
gelzinyte Mar 10, 2023
677c2a8
Send per-item info, including good parallel rng seed, to op if it has
bernstei Mar 11, 2023
9d891a4
Merge branch 'gap_fit_wfl_example' into autopara_per_item_info
bernstei Mar 13, 2023
4dde29c
Pass remote_info to test_remote_run.py do_generic_calc rerun fake int…
bernstei Mar 13, 2023
9d7e39d
Better test for no need for rerun of remote job in interrupted and re…
bernstei Mar 13, 2023
c6e74a4
Merge branch 'main' into autopara_per_item_info
bernstei Mar 13, 2023
194e90e
Merge pull request #232 from libAtoms/autopara_per_item_info
gelzinyte Apr 5, 2023
ac059b3
update with rng seed
gelzinyte Apr 5, 2023
5683566
skip failing orca tests for now
gelzinyte Apr 5, 2023
79d3604
typo
gelzinyte Apr 5, 2023
37f2d86
update errors and tighten comparison threshold
gelzinyte Apr 6, 2023
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5 changes: 5 additions & 0 deletions .github/workflows/pytests.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -110,6 +110,11 @@ jobs:
run: |
echo $HOME/bin >> $GITHUB_PATH

- name: Install xTB
run: |
conda install -c conda-forge xtb-python
pip install typing-extensions

- name: Install MPI dependencies
if: env.use-mpi
run: |
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4 changes: 3 additions & 1 deletion complete_pytest.tin
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Expand Up @@ -4,7 +4,9 @@ module purge
module load compiler/gnu python/system python_extras/quippy

# should include both tin and tin_ssh - not as good as real remote machine, but maybe close enough
export EXPYRE_PYTEST_SYSTEMS='tin'
if [ -z $EXPYRE_PYTEST_SYSTEMS ]; then
export EXPYRE_PYTEST_SYSTEMS='tin'
fi

echo "GIT VERSION " $( git describe --always --tags --dirty ) > complete_pytest.tin.out
echo "" >> complete_pytest.tin.out
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