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Rc 3170 #4702

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merged 873 commits into from
Aug 18, 2023
Merged

Rc 3170 #4702

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903e28a
further updates to input documentation
PDoakORNL Mar 27, 2023
7bf86a9
remove unused convience method from InputSection
PDoakORNL Mar 27, 2023
2e388cf
import InputSection language from ms 5_10
PDoakORNL Mar 27, 2023
3fb0366
more edits to input class documentation
PDoakORNL May 3, 2023
1a93f01
continued expansion of documentation in manual.
PDoakORNL May 11, 2023
5eaef81
consume_name documentation minor input_code.txt edits
PDoakORNL May 11, 2023
5c60213
missing figure
PDoakORNL May 11, 2023
339f280
Added documentation for multiples
PDoakORNL May 11, 2023
96bb4e6
additional docs for ename
PDoakORNL May 15, 2023
2590107
dealing with a complication with attribute naming
PDoakORNL May 16, 2023
f1692d6
fixing typos
PDoakORNL May 17, 2023
748262b
consistent way to deal with aliases for section names
PDoakORNL May 18, 2023
cd389e6
switch from sprintf to std::snprintf
quantumsteve May 19, 2023
71193fc
wrong variable name
quantumsteve May 19, 2023
ce8450a
Use size of output array as output_size
markdewing May 22, 2023
fc7d593
Add test for Be with STO basis
markdewing May 22, 2023
cabec44
Merge pull request #4608 from quantumsteve/sprintf_snprintf
ye-luo May 22, 2023
872cf79
Merge branch 'develop' into InputSection_update
ye-luo May 22, 2023
ba425d9
Merge pull request #4521 from PDoakORNL/InputSection_update
ye-luo May 22, 2023
b07705d
Merge branch 'develop' into be_sto_test
prckent May 22, 2023
e623fac
Merge pull request #4609 from markdewing/be_sto_test
ye-luo May 23, 2023
275e42d
merge upstream
kgasperich May 23, 2023
e630093
Use std::snprintf in QMCCostFunctionBase.
quantumsteve May 24, 2023
fccdf03
Merge pull request #4613 from quantumsteve/snprintf_qmc_cost_function…
ye-luo May 25, 2023
98a1d13
Create TimerList class
quantumsteve May 25, 2023
c16a0ed
Rename TimerStorage. Remove default constructor.
quantumsteve May 25, 2023
5ec96c2
typo
quantumsteve May 25, 2023
df1b1a3
Try extern instead of inline static?
quantumsteve May 25, 2023
86b616a
Replace timer_manager direct access with a function with initializati…
ye-luo May 26, 2023
8fcd3cb
Merge pull request #1 from ye-luo/global-timer
quantumsteve May 26, 2023
05d4d75
Fewer pointers.
ye-luo May 26, 2023
45f7840
Merge pull request #4614 from quantumsteve/timer_list
ye-luo May 26, 2023
a421af8
Remove unused function with sprintf
quantumsteve Jun 1, 2023
c1bf7ec
Fix indexing issue
shivupa May 10, 2023
eb9d689
Format
shivupa May 24, 2023
d0a390e
cleaning
shivupa May 24, 2023
933423d
remove useless loop
shivupa May 24, 2023
e4defc9
Fix
shivupa May 24, 2023
4de4279
Clean up addFunc
shivupa May 25, 2023
606a539
Add orbital rotation optimization test
markdewing Jun 1, 2023
5b2d327
Adding test
shivupa Jun 1, 2023
22ce17b
Merge pull request #4616 from quantumsteve/get_extension
ye-luo Jun 1, 2023
b9f14c2
Remove remaining instances of sprintf outside of external_codes
quantumsteve Jun 1, 2023
7dc85fc
Update Catch2 to v2.13.9. Remove sprintf
quantumsteve Jun 1, 2023
0574de9
Merge branch 'develop' into J1spin_indexing_fix
ye-luo Jun 1, 2023
58424b9
Merge pull request #4612 from shivupa/J1spin_indexing_fix
ye-luo Jun 1, 2023
e78f3d2
Add statistical integraton and deterministic test for positron
Hyeondeok-Shin Jun 1, 2023
eaffff4
Merge branch 'develop' into remove_sprintf
ye-luo Jun 1, 2023
4d8ec35
Merge pull request #4618 from quantumsteve/remove_sprintf
markdewing Jun 2, 2023
d67efd7
Adjust tolerance for mixed precision build
Hyeondeok-Shin Jun 2, 2023
acd7ca0
Merge branch 'develop' into update_catch2
ye-luo Jun 2, 2023
5a7ea53
Merge pull request #4620 from quantumsteve/update_catch2
ye-luo Jun 2, 2023
ca033c4
Cleanup snprintf calls with lessons learned
quantumsteve Jun 2, 2023
efce95d
Use 4 optimizer iterations
markdewing Jun 2, 2023
35427ae
Merge branch 'develop' into be_sto_opt
prckent Jun 2, 2023
673e238
Merge pull request #4619 from markdewing/be_sto_opt
prckent Jun 2, 2023
f228f0d
Merge branch 'develop' into final_snprintf_changes
ye-luo Jun 2, 2023
6f8c5ba
Merge pull request #4622 from quantumsteve/final_snprintf_changes
ye-luo Jun 2, 2023
2fe0b50
Add batched driver tests
Hyeondeok-Shin Jun 2, 2023
14dc7ff
Adjust tolerance for mixed precision build
Hyeondeok-Shin Jun 2, 2023
573254d
Merge branch 'develop' into deterministic_test
ye-luo Jun 2, 2023
57422eb
Adjust tolerance for batched driver test
Hyeondeok-Shin Jun 2, 2023
c55335b
Merge pull request #4621 from Hyeondeok-Shin/deterministic_test
prckent Jun 3, 2023
02e96fc
Fix Be orb opt test
markdewing Jun 5, 2023
0c5f85c
Merge pull request #4626 from markdewing/be_orb_opt_mixed_prec
prckent Jun 6, 2023
db60c5b
Fix sposet_indices missing construction in OrbitalImages.
ye-luo Jun 6, 2023
2db0b25
Merge pull request #4627 from ye-luo/fix-orbimag
ye-luo Jun 8, 2023
a767590
Update NiO h5 download link.
ye-luo Jun 16, 2023
918e9a1
Merge pull request #4629 from ye-luo/nio-h5-download-link
ye-luo Jun 16, 2023
abd8d29
do not write spin channels if size=0
aannabe Jun 16, 2023
ccdf58d
improve the error message
aannabe Jun 16, 2023
8e89e0a
Merge pull request #4631 from aannabe/nxs_zero_elec
ye-luo Jun 16, 2023
65275b2
Remove performance test input files for legacy cuda.
ye-luo Jun 16, 2023
134853b
Merge pull request #4632 from ye-luo/remove-legacy-cuda-test-input
prckent Jun 17, 2023
19515b6
Fix segfault with orb rot and multi dets
markdewing Jun 19, 2023
b81d8ba
Merge pull request #4635 from markdewing/fix_multidet_rot
prckent Jun 19, 2023
e3b1055
implement arbitrary density regions in qdens
aannabe Jun 21, 2023
f795d0a
handle the cases with only single spin channel
aannabe Jun 22, 2023
b61f017
Merge branch 'QMCPACK:develop' into offload-lcao-gemm
kgasperich Jun 22, 2023
95cc63c
add phi_v to shared resource
kgasperich Jun 22, 2023
56aaf8b
Fix MSD when there is only 1 det in a given spin channel.
ye-luo Jun 22, 2023
6864138
fixed AO/MO problem
kgasperich Jun 22, 2023
47bb7cf
cleanup
kgasperich Jun 22, 2023
bbc319b
minor cleanup
kgasperich Jun 22, 2023
c41151e
removing debug output for InputSection
PDoakORNL Jun 22, 2023
29add4e
nexus: fix namelist read
jtkrogel Jun 23, 2023
a7dbd96
Merge pull request #4640 from ye-luo/fix-batch-msd-1det
ye-luo Jun 23, 2023
3ba2f19
Merge branch 'develop' into remove_InputSection_debug_output
ye-luo Jun 23, 2023
a28f24d
Merge pull request #4642 from PDoakORNL/remove_InputSection_debug_output
ye-luo Jun 23, 2023
c3cf7bf
Merge branch 'develop' into qdens_regions
ye-luo Jun 23, 2023
6eff032
Merge pull request #4638 from aannabe/qdens_regions
ye-luo Jun 23, 2023
f60fcf3
nexus: fix qdens for batched estimators
jtkrogel Jun 23, 2023
da19ce3
Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into nx_…
jtkrogel Jun 23, 2023
d66d7f8
Merge branch 'develop' into nx_fix_pwf_read
markdewing Jun 23, 2023
4224793
Merge pull request #4644 from jtkrogel/nx_fix_pwf_read
ye-luo Jun 23, 2023
0884676
Merge branch 'develop' into nx_fix_qdens_batched
ye-luo Jun 24, 2023
4d29208
Merge pull request #4645 from jtkrogel/nx_fix_qdens_batched
ye-luo Jun 24, 2023
9368315
Merge branch 'develop' into offload-lcao-gemm
ye-luo Jun 24, 2023
a6a3275
Merge pull request #4611 from kgasperich/offload-lcao-gemm
prckent Jun 24, 2023
ca91388
test_machine.pyにkagayakiの情報を追加した
ichibha Jun 25, 2023
c6e516f
test_machines.py updated
ichibha Jun 25, 2023
193e8a3
test_machine.pyのkagayakiにn1_p1を追加した
ichibha Jun 25, 2023
f3378ba
さらにn2_t2_p2などを追加した。
ichibha Jun 25, 2023
fc55973
n2_t2_p2を修正した
ichibha Jun 25, 2023
f5453ad
Added kagayaki to test_write_job
ichibha Jun 25, 2023
13af8a1
mpirunにompを追加した
ichibha Jun 26, 2023
707ae61
run.options.optを修正した
ichibha Jun 26, 2023
03fa6ca
けいびなミスの修正
ichibha Jun 26, 2023
a9a1f74
けいびな修正
ichibha Jun 26, 2023
763bfee
All nxs-test passed except for 61.
ichibha Jun 26, 2023
ed588a2
OMP_NUM_THREADをOMP_NUM_THREADSに修正した
ichibha Jun 26, 2023
a58c2f7
machine.pyも同様に変更
ichibha Jun 26, 2023
95b86c1
Merge branch 'develop' into develop
ichibha Jun 26, 2023
8f19644
Working checkpointing
prckent Jun 26, 2023
fd9ca81
Change default, impl dmc batched
prckent Jun 26, 2023
a61a10f
Merge pull request #4598 from ichibha/develop
prckent Jun 26, 2023
6203a6b
Merge branch 'develop' into removestoreconfigs
prckent Jun 26, 2023
5be137f
Fix driver tests
prckent Jun 26, 2023
6f3ecd1
Merge branch 'removestoreconfigs' of https://github.com/prckent/QMCPA…
prckent Jun 26, 2023
ee17a8e
Merge pull request #4646 from prckent/removestoreconfigs
ye-luo Jun 26, 2023
94b7e54
Avoid extra construction and memory allocations
quantumsteve Jun 27, 2023
7bcbd13
Merge pull request #4649 from quantumsteve/random_extra_work
ye-luo Jun 27, 2023
c5c9853
Update qmcpack_input.py
kayahans Jun 28, 2023
8113ccf
Update qmcpack_input.py
kayahans Jun 28, 2023
9a6e1d3
Merge pull request #4651 from kayahans/crowd_serialize_walkers
ye-luo Jun 29, 2023
2655d42
Create RandomBase class and FakeRandom and StdRandom classes inherit …
quantumsteve Jun 28, 2023
29434f6
Fix failing builds?
quantumsteve Jun 28, 2023
31ab799
fix failing builds?
quantumsteve Jun 28, 2023
8d37b2a
Revert threading changes
quantumsteve Jun 28, 2023
6c963f0
Fix AFQMC build
quantumsteve Jun 29, 2023
b51283c
Fix failing AFQMC builds?
quantumsteve Jun 29, 2023
2a03ef2
nexus: add pdos flag
jtkrogel Jun 29, 2023
897645c
Merge pull request #4650 from quantumsteve/3700_random_base
ye-luo Jun 30, 2023
b38f0e8
Use a reference instead of a pointer.
quantumsteve Jun 30, 2023
5609d7e
Merge pull request #4656 from quantumsteve/afqmc_pointer_reference
ye-luo Jun 30, 2023
18f883c
Merge branch 'develop' into nx_pdos1
ye-luo Jun 30, 2023
d58e92a
use int64_t when aggregating accept/reject counts.
ye-luo Jun 30, 2023
682e2c2
Only use int64_t at accumulation.
ye-luo Jun 30, 2023
712da59
Merge pull request #4655 from jtkrogel/nx_pdos1
ye-luo Jul 1, 2023
b541f2f
Merge branch 'develop' into fix-4652
prckent Jul 1, 2023
9019c26
Merge pull request #4657 from ye-luo/fix-4652
prckent Jul 1, 2023
8161db8
Fix assign ops
prckent Jul 3, 2023
31d01c4
Remove function
prckent Jul 3, 2023
eda7abe
Merge pull request #4658 from prckent/fixassign
ye-luo Jul 4, 2023
f6626cd
Fix calling path_.back() on an empty string
quantumsteve Jul 7, 2023
0976f04
increase ion-ion error bar for NiO48, tripped in debug builds (gcc11).
quantumsteve Jul 7, 2023
a896b98
Merge pull request #4662 from quantumsteve/hdf5_path_append
ye-luo Jul 7, 2023
7d1dde3
Use SYCL in-order queue.
ye-luo Jul 8, 2023
1157255
Merge pull request #4663 from ye-luo/update-sycl-recipe
prckent Jul 8, 2023
cb82fc3
Merge CuspCorrection.cpp into CuspCorrectionConstruction.cpp
ye-luo Jul 11, 2023
d636d6a
Adjust CuspCorrectionConstruction
ye-luo Jul 11, 2023
e2ca538
transform multidet signed to unsigned int
shivupa Jul 11, 2023
484feea
Merge pull request #4665 from ye-luo/adjust-cusp
ye-luo Jul 11, 2023
67b7e40
Merge branch 'develop' into fix_lcao_h5_uint
prckent Jul 11, 2023
38838ba
Merge pull request #4667 from shivupa/fix_lcao_h5_uint
prckent Jul 11, 2023
c947e78
Disable deterministic-H_positron-vmcbatch_hf_noj
ye-luo Jul 11, 2023
2cc34c0
Make LCAOrbitalSet a member of LCAOrbitalSetWithCorrection. No more a…
ye-luo Jul 11, 2023
92ada35
Merge pull request #4668 from ye-luo/adjust-cusp
prckent Jul 11, 2023
93ab3de
Update references for positron deterministic test
Hyeondeok-Shin Jul 11, 2023
84f12e0
Merge pull request #4669 from Hyeondeok-Shin/deterministic_test
ye-luo Jul 12, 2023
b2c0897
Use simplices in convex_hull
prckent Jul 12, 2023
ce80d26
Use type alias FullPrecRealType instead of double.
quantumsteve Jul 12, 2023
d766595
Fix build
quantumsteve Jul 12, 2023
c532889
Fallback
prckent Jul 12, 2023
747ea74
Merge pull request #4672 from quantumsteve/3700_full_prec_real_type
ye-luo Jul 12, 2023
bbc737d
Merge branch 'develop' into fix_conv_hull
markdewing Jul 13, 2023
e55fff6
Merge pull request #4671 from prckent/fix_conv_hull
prckent Jul 13, 2023
6c5d36f
Introduce QMC_DISABLE_HIP_HOST_REGISTER. ON by default.
ye-luo Jul 13, 2023
1e365df
Merge pull request #4674 from ye-luo/introduce-QMC_HIP_HOST_REGISTER
prckent Jul 14, 2023
6498a4b
Introduce qmcplusplus::isnan.
ye-luo Jul 18, 2023
c805656
Add comments to qmcplusplus::isnan.
ye-luo Jul 18, 2023
86d77a8
Merge pull request #4677 from ye-luo/custom-isnan
prckent Jul 19, 2023
2df8ac7
Make Intel LLVM compiler to pass qmcplusplus::isnan tests.
ye-luo Jul 19, 2023
e2752f0
Merge pull request #4678 from ye-luo/custom-isnan
prckent Jul 19, 2023
91a68aa
Change std::isnan to qmcplusplus::isnan
ye-luo Jul 19, 2023
2aadbde
Merge pull request #4679 from ye-luo/custom-isnan
prckent Jul 19, 2023
0bba5ba
Use base class instead of templates
quantumsteve Jul 5, 2023
c9fe6ff
Make ContextForSteps a templated class
quantumsteve Jul 8, 2023
6a8fe35
Use UPtrVector
quantumsteve Jul 8, 2023
7a35157
Remove unused instantiation
quantumsteve Jul 10, 2023
828168b
cleanup after rebase
quantumsteve Jul 13, 2023
41cb423
replace double with type alias
quantumsteve Jul 13, 2023
6fb5ce6
Use polymorphism over template parameters
quantumsteve Jul 20, 2023
35dd5ff
Fix sandbox build
quantumsteve Jul 20, 2023
25376fd
Delete commented out code
quantumsteve Jul 20, 2023
b36eca9
Correct error handling.
ye-luo Jul 20, 2023
07fa021
Document error printing rules.
ye-luo Jul 20, 2023
1856b26
Update
ye-luo Jul 20, 2023
c96803c
Change clone() to makeClone()
quantumsteve Jul 20, 2023
471754b
Merge pull request #4659 from quantumsteve/3700_use_random_base
ye-luo Jul 20, 2023
9cf1cae
Remove FakeRNG in Particle/ParticleBase.
ye-luo Jul 20, 2023
76937a1
Remove qmcham_unit
ye-luo Jul 20, 2023
59e4cad
Remove qmcestimators_unit target.
ye-luo Jul 20, 2023
7ba86b9
Remove qmcdriver_unit
ye-luo Jul 21, 2023
568cef5
remove use_fake_rng macro
ye-luo Jul 21, 2023
bf63508
Remove USE_FAKE_RNG macro
ye-luo Jul 21, 2023
b85264d
Merge pull request #4682 from ye-luo/remove-unit
ye-luo Jul 21, 2023
d012330
Tweak wording
prckent Jul 21, 2023
0bdde7a
Merge branch 'develop' into custom-isnan
prckent Jul 21, 2023
aea5dda
Merge pull request #4680 from ye-luo/custom-isnan
prckent Jul 21, 2023
96ec028
Remove dead ECPComponentBuilder::createVrWithData
ye-luo Jul 25, 2023
2a33011
Remove MPC::PtclRef
ye-luo Jul 25, 2023
29bb858
Move MPC density_g error trap to the builder
ye-luo Jul 25, 2023
84208e9
More app_error fix.
ye-luo Jul 25, 2023
19c5834
Merge pull request #4686 from ye-luo/reduce-app_error
PDoakORNL Jul 25, 2023
37d458e
Free MKL reserved memory before destroy the SYCL queue.
ye-luo Jul 27, 2023
30e8c18
Update Sunspot recipe.
ye-luo Jul 27, 2023
18457ba
Add syclSolver::freeBuffer()
ye-luo Jul 27, 2023
8658ea9
Merge pull request #4687 from ye-luo/update-sunspot
prckent Jul 27, 2023
4cf0bbc
Add tests for orbital rotation for Be
markdewing Jul 31, 2023
2998b67
Add SYCL memory printing.
ye-luo Aug 3, 2023
f2a3fb8
Guard batch size computation against zero
markdewing Aug 4, 2023
eefc5ee
Add comments to top of some Python files
markdewing Aug 4, 2023
0ff5bf9
Split CUDADeviceManager.h and OMPDeviceManager.h into cpp files.
ye-luo Aug 4, 2023
bf24434
Correct SYCL free memory query.
ye-luo Aug 5, 2023
b08f136
Formatting.
ye-luo Aug 5, 2023
b611e11
Merge pull request #4689 from markdewing/test_be_sto
prckent Aug 5, 2023
b631d23
Merge branch 'develop' into sycl-mem
ye-luo Aug 6, 2023
ba7c40a
Merge pull request #4692 from ye-luo/sycl-mem
ye-luo Aug 6, 2023
6fde9ec
Enable orbital rotation for J3 and PP
markdewing Aug 7, 2023
00fabe5
Update function doc to doxygen format
markdewing Aug 8, 2023
2a7ed46
Merge remote-tracking branch 'upstream/develop' into fix_4690
markdewing Aug 8, 2023
1559124
Merge pull request #4691 from markdewing/fix_4690
prckent Aug 8, 2023
15c73d2
Capture all non-zero info in getrf batched.
ye-luo Aug 8, 2023
95c3701
Connect computeGetri_batched
ye-luo Aug 8, 2023
db9d376
Merge pull request #4693 from ye-luo/cublas-infos
prckent Aug 9, 2023
aa30754
Add minimal test for J3 evaluateDerivativesWF
markdewing Aug 9, 2023
e278ee4
Merge branch 'develop' into j3_pp_orb_rot
markdewing Aug 9, 2023
e4b42d4
Move variable declarations to right before use
markdewing Aug 9, 2023
365c095
Fix complex build
markdewing Aug 9, 2023
f09606a
Merge pull request #4694 from markdewing/j3_pp_orb_rot
prckent Aug 10, 2023
85b741b
pin clang and gcc versions for ubuntu22-openmpi
walshmm Aug 10, 2023
7801ac4
House keeping.
ye-luo Aug 10, 2023
555fbf4
Add TWF::checkOneParticleGradientsNaN
ye-luo Aug 10, 2023
6421417
Remove NaN checks in DriftModifierUNR
ye-luo Aug 10, 2023
abb9e3b
Documentation.
ye-luo Aug 11, 2023
bd35ee7
pin clang-tidy/format and libomp to 14
walshmm Aug 11, 2023
948de59
Merge pull request #4697 from ye-luo/move-nan-check
prckent Aug 11, 2023
d1f97cb
Merge branch 'develop' into pin_gcc-clang_in_ubuntu22-openmpi_image
ye-luo Aug 11, 2023
4c84791
Merge pull request #4696 from walshmm/pin_gcc-clang_in_ubuntu22-openm…
ye-luo Aug 11, 2023
ee62b37
Add NERSC perlmutter recipe.
ye-luo Aug 12, 2023
3aeb289
Fix comments
prckent Aug 13, 2023
c72edd1
Merge pull request #4698 from ye-luo/perlmutter-offload-recipe
prckent Aug 14, 2023
146e863
fix gpu jobs for perlmutter
aannabe Aug 14, 2023
b24ba10
Merge pull request #4699 from aannabe/perlmutter_gpu
ye-luo Aug 15, 2023
134896b
add mw_ APIs to RotatedSPO (#4701)
camelto2 Aug 18, 2023
91a018a
Increase version number
prckent Aug 18, 2023
18804d6
Update changelog
prckent Aug 18, 2023
af3ac23
Add link
prckent Aug 18, 2023
cde07c6
Mention regularizer
prckent Aug 18, 2023
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182 changes: 40 additions & 142 deletions .github/workflows/ci-github-actions-self-hosted.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -20,10 +20,10 @@ jobs:
fail-fast: false
matrix:
jobname: [
GCC9-NoMPI-MKL-Real-Mixed, # mixed precision
GCC9-NoMPI-MKL-Complex-Mixed,
GCC9-NoMPI-MKL-Real, # full precision
GCC9-NoMPI-MKL-Complex,
GCC11-NoMPI-MKL-Real-Mixed, # mixed precision
GCC11-NoMPI-MKL-Complex-Mixed,
GCC11-NoMPI-MKL-Real, # full precision
GCC11-NoMPI-MKL-Complex,
]

steps:
Expand All @@ -36,7 +36,7 @@ jobs:
if: contains(env.SECRET_ACTORS, env.ACTOR_TOKEN)
id: check
run: |
echo "::set-output name=triggered::true"
echo "triggered=true" >> $GITHUB_OUTPUT
# Request repo info, required since issue_comment doesn't point at PR commit, but develop
- name: GitHub API Request
Expand Down Expand Up @@ -64,10 +64,10 @@ jobs:
if: steps.check.outputs.triggered == 'true'
id: pr_data
run: |
echo "::set-output name=branch::${{ fromJson(steps.request.outputs.data).head.ref }}"
echo "::set-output name=repo_name::${{ fromJson(steps.request.outputs.data).head.repo.full_name }}"
echo "::set-output name=repo_clone_url::${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}"
echo "::set-output name=repo_ssh_url::${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}"
echo "branch=${{ fromJson(steps.request.outputs.data).head.ref }}" >> $GITHUB_OUTPUT
echo "repo_name=${{ fromJson(steps.request.outputs.data).head.repo.full_name }}" >> $GITHUB_OUTPUT
echo "repo_clone_url=${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}" >> $GITHUB_OUTPUT
echo "repo_ssh_url=${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}" >> $GITHUB_OUTPUT
- name: Checkout PR branch
if: steps.check.outputs.triggered == 'true'
Expand All @@ -79,15 +79,15 @@ jobs:

- name: Configure
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh configure
run: tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh configure

- name: Build
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh build
run: tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh build

- name: Test
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh test
run: tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh test

- name: Report PR status
if: always() && steps.check.outputs.triggered == 'true'
Expand Down Expand Up @@ -115,17 +115,14 @@ jobs:
fail-fast: false
matrix:
jobname: [
GCC9-NoMPI-Legacy-CUDA-Real-Mixed, # mixed precision
GCC9-NoMPI-Legacy-CUDA-Complex-Mixed,
GCC9-NoMPI-Legacy-CUDA-Real, # full precision
GCC9-NoMPI-Legacy-CUDA-Complex,
Clang15-MPI-CUDA-AFQMC-Offload-Real-Mixed, # auxiliary field, offload
Clang15-MPI-CUDA-AFQMC-Offload-Real,
Clang15-MPI-CUDA-AFQMC-Offload-Complex-Mixed,
Clang15-MPI-CUDA-AFQMC-Offload-Complex,
Intel21-MPI-CUDA-AFQMC-Real-Mixed, # auxiliary field, requires MPI
Intel21-MPI-CUDA-AFQMC-Complex-Mixed,
Intel21-MPI-CUDA-AFQMC-Real,
V100-Clang16-MPI-CUDA-AFQMC-Offload-Real-Mixed, # auxiliary field, offload
V100-Clang16-MPI-CUDA-AFQMC-Offload-Real,
V100-Clang16-MPI-CUDA-AFQMC-Offload-Complex-Mixed,
V100-Clang16-MPI-CUDA-AFQMC-Offload-Complex,
V100-GCC11-MPI-CUDA-Real-Mixed,
V100-GCC11-MPI-CUDA-Real,
V100-GCC11-MPI-CUDA-Complex-Mixed,
V100-GCC11-MPI-CUDA-Complex,
]

steps:
Expand All @@ -138,7 +135,7 @@ jobs:
if: contains(env.SECRET_ACTORS, env.ACTOR_TOKEN)
id: check
run: |
echo "::set-output name=triggered::true"
echo "triggered=true" >> $GITHUB_OUTPUT
# Request repo info, required since issue_comment doesn't point at PR commit, but develop
- name: GitHub API Request
Expand Down Expand Up @@ -166,10 +163,10 @@ jobs:
if: steps.check.outputs.triggered == 'true'
id: pr_data
run: |
echo "::set-output name=branch::${{ fromJson(steps.request.outputs.data).head.ref }}"
echo "::set-output name=repo_name::${{ fromJson(steps.request.outputs.data).head.repo.full_name }}"
echo "::set-output name=repo_clone_url::${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}"
echo "::set-output name=repo_ssh_url::${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}"
echo "branch=${{ fromJson(steps.request.outputs.data).head.ref }}" >> $GITHUB_OUTPUT
echo "repo_name=${{ fromJson(steps.request.outputs.data).head.repo.full_name }}" >> $GITHUB_OUTPUT
echo "repo_clone_url=${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}" >> $GITHUB_OUTPUT
echo "repo_ssh_url=${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}" >> $GITHUB_OUTPUT
- name: Checkout PR branch
if: steps.check.outputs.triggered == 'true'
Expand All @@ -181,15 +178,15 @@ jobs:

- name: Configure
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh configure
run: tests/test_automation/github-actions/ci/run_step_ornl-sulfur-2.sh configure

- name: Build
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh build
run: tests/test_automation/github-actions/ci/run_step_ornl-sulfur-2.sh build

- name: Test
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh test
run: tests/test_automation/github-actions/ci/run_step_ornl-sulfur-2.sh test

- name: Report PR status
if: always() && steps.check.outputs.triggered == 'true'
Expand Down Expand Up @@ -218,14 +215,10 @@ jobs:
matrix:
jobname:
[
ROCm-Clang13-NoMPI-CUDA2HIP-Real-Mixed,
ROCm-Clang13-NoMPI-CUDA2HIP-Real,
ROCm-Clang13-NoMPI-CUDA2HIP-Complex-Mixed,
ROCm-Clang13-NoMPI-CUDA2HIP-Complex,
ROCm-Clang13-MPI-Legacy-CUDA2HIP-Real-Mixed,
ROCm-Clang13-MPI-Legacy-CUDA2HIP-Real,
ROCm-Clang13-MPI-Legacy-CUDA2HIP-Complex-Mixed,
ROCm-Clang13-MPI-Legacy-CUDA2HIP-Complex,
RadeonVII-ROCm-NoMPI-CUDA2HIP-Real-Mixed,
RadeonVII-ROCm-NoMPI-CUDA2HIP-Real,
RadeonVII-ROCm-NoMPI-CUDA2HIP-Complex-Mixed,
RadeonVII-ROCm-NoMPI-CUDA2HIP-Complex,
]

steps:
Expand All @@ -238,7 +231,7 @@ jobs:
if: contains(env.SECRET_ACTORS, env.ACTOR_TOKEN)
id: check
run: |
echo "::set-output name=triggered::true"
echo "triggered=true" >> $GITHUB_OUTPUT
# Request repo info, required since issue_comment doesn't point at PR commit, but develop
- name: GitHub API Request
Expand Down Expand Up @@ -266,10 +259,10 @@ jobs:
if: steps.check.outputs.triggered == 'true'
id: pr_data
run: |
echo "::set-output name=branch::${{ fromJson(steps.request.outputs.data).head.ref }}"
echo "::set-output name=repo_name::${{ fromJson(steps.request.outputs.data).head.repo.full_name }}"
echo "::set-output name=repo_clone_url::${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}"
echo "::set-output name=repo_ssh_url::${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}"
echo "branch=${{ fromJson(steps.request.outputs.data).head.ref }}" >> $GITHUB_OUTPUT
echo "repo_name=${{ fromJson(steps.request.outputs.data).head.repo.full_name }}" >> $GITHUB_OUTPUT
echo "repo_clone_url=${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}" >> $GITHUB_OUTPUT
echo "repo_ssh_url=${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}" >> $GITHUB_OUTPUT
- name: Checkout PR branch
if: steps.check.outputs.triggered == 'true'
Expand All @@ -281,110 +274,15 @@ jobs:

- name: Configure
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh configure
run: tests/test_automation/github-actions/ci/run_step_ornl-nitrogen-1.sh configure

- name: Build
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh build
run: tests/test_automation/github-actions/ci/run_step_ornl-nitrogen-1.sh build

- name: Test
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh test

- name: Report PR status
if: always() && steps.check.outputs.triggered == 'true'
uses: Sibz/[email protected]
with:
authToken: ${{secrets.GITHUB_TOKEN}}
context: "ornl-nitrogen CI ${{matrix.jobname}}"
state: ${{job.status}}
sha: ${{fromJson(steps.request.outputs.data).head.sha}}
target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}

nitrogen-cuda:
if: |
github.repository_owner == 'QMCPACK' &&
github.event.issue.pull_request &&
( startsWith(github.event.comment.body, 'Test this please') ||
startsWith(github.event.comment.body, 'Start testing in-house') )
runs-on: [self-hosted, Linux, X64, ornl-nitrogen-2]

env:
GH_JOBNAME: ${{matrix.jobname}}
GH_OS: Linux
strategy:
fail-fast: false
matrix:
jobname: [
GCC9-MPI-CUDA-AFQMC-Real-Mixed, # auxiliary field, requires MPI
GCC9-MPI-CUDA-AFQMC-Complex-Mixed,
GCC9-MPI-CUDA-AFQMC-Real,
GCC9-MPI-CUDA-AFQMC-Complex,
]

steps:
- name: Verify actor
# Only trigger for certain "actors" (those commenting the PR, not the PR originator)
# this is in-line with the current workflow
env:
ACTOR_TOKEN: ${{secrets.TOKENIZER}}${{github.actor}}${{secrets.TOKENIZER}}
SECRET_ACTORS: ${{secrets.CI_GPU_ACTORS}}
if: contains(env.SECRET_ACTORS, env.ACTOR_TOKEN)
id: check
run: |
echo "::set-output name=triggered::true"
# Request repo info, required since issue_comment doesn't point at PR commit, but develop
- name: GitHub API Request
if: steps.check.outputs.triggered == 'true'
id: request
uses: octokit/[email protected]
with:
route: ${{github.event.issue.pull_request.url}}
env:
GITHUB_TOKEN: ${{secrets.GITHUB_TOKEN}}

# Create a separate PR status pointing at GitHub Actions tab URL
# just like any other third-party service
- name: Create PR status
if: steps.check.outputs.triggered == 'true'
uses: Sibz/[email protected]
with:
authToken: ${{secrets.GITHUB_TOKEN}}
context: "ornl-nitrogen CI ${{matrix.jobname}}"
state: "pending"
sha: ${{fromJson(steps.request.outputs.data).head.sha}}
target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}

- name: Get PR information
if: steps.check.outputs.triggered == 'true'
id: pr_data
run: |
echo "::set-output name=branch::${{ fromJson(steps.request.outputs.data).head.ref }}"
echo "::set-output name=repo_name::${{ fromJson(steps.request.outputs.data).head.repo.full_name }}"
echo "::set-output name=repo_clone_url::${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}"
echo "::set-output name=repo_ssh_url::${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}"
- name: Checkout PR branch
if: steps.check.outputs.triggered == 'true'
uses: actions/checkout@v3
with:
token: ${{secrets.GITHUB_TOKEN}}
repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}}
ref: ${{steps.pr_data.outputs.branch}}

- name: Configure
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh configure

- name: Build
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh build

- name: Test
if: steps.check.outputs.triggered == 'true'
run: tests/test_automation/github-actions/ci/run_step.sh test
run: tests/test_automation/github-actions/ci/run_step_ornl-nitrogen-1.sh test

- name: Report PR status
if: always() && steps.check.outputs.triggered == 'true'
Expand Down
4 changes: 2 additions & 2 deletions .github/workflows/ci-github-actions-static.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -20,12 +20,12 @@ jobs:
include:
- jobname: ClangTidy14-NoMPI-Real
container:
image: williamfgc/qmcpack-ci:ubuntu22-openmpi
image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
options: -u 1001

- jobname: ClangTidy14-NoMPI-Complex
container:
image: williamfgc/qmcpack-ci:ubuntu22-openmpi
image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
options: -u 1001

steps:
Expand Down
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