Update sposet input style for testset. #4730

Hyeondeok-Shin · 2023-09-14T00:58:57Z

Proposed changes

The most of input styles in testsets are currently using older template which generates sposet inside determinantset.
This PR is to update its style since older one will be deprecated in the future.
Still some tests using older input styple exist (eg. periodic LCAO, converter, etc.), but the updates for those will be followed up.

What type(s) of changes does this code introduce?

Other (please describe): Add test

Does this introduce a breaking change?

No

What systems has this change been tested on?

Workstation

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

Yes. This PR is up to date with current the current state of 'develop'
No. Code added or changed in the PR has been clang-formatted
Yes. This PR adds tests to cover any new code, or to catch a bug that is being fixed
No. Documentation has been added (if appropriate)

ye-luo · 2023-09-14T01:13:47Z

tests/estimator/acforce/vmc.fast.in.xml

@@ -496,6 +496,8 @@
  1.25722600000000e+00  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00
 </coefficient>
      </sposet>
+    </sposet_builder>
+    <determinantset>
      <slaterdeterminant>
        <determinant id="det_up" sposet="spo-up" size="5"/>
        <determinant id="det_down" sposet="spo-dn" size="4"/>


Please remove id, group and size in determinant. Also replace sposet_builder with sposet_collection.

Wondering if we catch the case where the user specifies a particleset and a determinant with different sizes?

determinant size is derived from particleset. size in the old input was for constructing sposet only.

Sure, but we should catch inconsistencies in the input. Do we read size anymore? Ideally we would warn the user about unneeded/unused inputs.

(Not something to fix here)

Once we disallow(warning->error) users creating sposet in determinants. I will issue a warning about all the outdated input.

ye-luo · 2023-09-14T01:16:40Z

tests/io/restart_batch/qmc_short_batch.restart.xml

            </slaterdeterminant>
-         </determinantset>
+         </determinantset>	      


Please remove trailing white spaces.

ye-luo · 2023-09-14T01:22:38Z

tests/molecules/H2O_dimer_sep_pp/H2O.wfs.xml

-          </coefficient>
-        </determinant>
-        <determinant id="downdet" size="8">
+	  </coefficient>


It seems that a tab was introduced.

ye-luo · 2023-09-14T01:24:12Z

tests/molecules/LiH_ae_gms/vmc_short_noj.in.xml

-               </determinant>
-               <determinant id="downdet" size="2">
+               </sposet>
+               <sposet name="spo-dn" size="2">


Strange indents

ye-luo · 2023-09-14T20:02:18Z

tests/estimator/sofk/pbyp_dat-h5.xml

            </slaterdeterminant>
-         </determinantset>
+         </determinantset>	      


trailing white space.

prckent

I ran all the tests with a modest timeout. After filtering for timed out runs, the list of failures is given below.
The inputs for short-H2-orb-opt-16-1, short-H4-cjs-16-1, and short-H4-orb-opt-dmc-16-1 are broken with parser errors.

grep "^[0-9].* Test  #.*.\*" ctest.out |grep -v Timeout|grep -v -- -time
1478/2601 Test  #571: short-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi-4-4 ..............................................***Failed  Required regular expression not found. Regex=[QMCPACK execution completed successfully
1479/2601 Test  #573: long-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi-4-4 ...............................................***Failed  Required regular expression not found. Regex=[QMCPACK execution completed successfully
1494/2601 Test  #683: short-LiH_pp-vmc_hf_sdj_estimator_spindensity-4-4 ........................................................***Failed  Required regular expression not found. Regex=[QMCPACK execution completed successfully
1495/2601 Test  #685: long-LiH_pp-vmc_hf_sdj_estimator_spindensity-4-4 .........................................................***Failed  Required regular expression not found. Regex=[QMCPACK execution completed successfully
1497/2601 Test  #691: short-H2-orb-opt-16-1 ....................................................................................***Failed  Error regular expression found in output. Regex=[ERROR]  0.91 sec
1507/2601 Test  #711: short-H4-orb-opt-dmc-16-1 ................................................................................***Failed  Error regular expression found in output. Regex=[ERROR]  5.76 sec
1509/2601 Test  #715: short-H4-cjs-16-1 ........................................................................................***Failed  Error regular expression found in output. Regex=[ERROR]  0.78 sec
1907/2601 Test  #594: long-O_ae_uhf_pyscf-vmc_hf_noj-1-16-samples ..............................................................***Failed    0.04 sec
1926/2601 Test  #619: short-LiH_pp-vmc_hf_sdj_xml-16-1-totenergy ...............................................................***Failed    0.05 sec
1936/2601 Test  #574: long-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi-4-4-check .........................................***Failed    0.24 sec
1945/2601 Test  #572: short-LiH_ae-vmc_hf_noj_estimator_energydensity_voronoi-4-4-check ........................................***Failed    0.28 sec
1960/2601 Test  #692: short-H2-orb-opt-16-1-totenergy ..........................................................................***Failed    0.04 sec
1967/2601 Test  #712: short-H4-orb-opt-dmc-16-1-totenergy ......................................................................***Failed    0.05 sec
1970/2601 Test  #706: short-H4-RHF-orb-opt-16-1-totenergy ......................................................................***Failed    0.07 sec
1972/2601 Test  #716: short-H4-cjs-16-1-totenergy ..............................................................................***Failed    0.05 sec
1973/2601 Test  #710: short-H4-orb-opt-1-16-totenergy ..........................................................................***Failed    0.07 sec
1976/2601 Test  #722: short-H4-target-descent-16-1-totenergy ...................................................................***Failed    0.05 sec
1979/2601 Test  #730: short-H4-batched-hybrid-16-1-totenergy ...................................................................***Failed    0.04 sec
1980/2601 Test  #732: short-H4-batched-hybrid-1-16-totenergy ...................................................................***Failed    0.05 sec
1984/2601 Test  #686: long-LiH_pp-vmc_hf_sdj_estimator_spindensity-4-4-check ...................................................***Failed    0.17 sec
1992/2601 Test  #749: short-H4-msd-orb-opt-16-1-totenergy ......................................................................***Failed    0.07 sec
1995/2601 Test  #684: short-LiH_pp-vmc_hf_sdj_estimator_spindensity-4-4-check ..................................................***Failed    0.22 sec
1996/2601 Test  #688: short-LiH_pp-vmc_hf_sdj_estimator_energydensity_voronoi-4-4-check ........................................***Failed    0.22 sec
2020/2601 Test  #690: long-LiH_pp-vmc_hf_sdj_estimator_energydensity_voronoi-4-4-check .........................................***Failed    0.33 sec
2043/2601 Test  #852: short-LiH_ae-vmc_msdj_optCI-1-16-variance ................................................................***Failed    0.06 sec

prckent · 2023-09-15T18:56:00Z

Thanks Hyeondeok. Fixed the obvious parse errors:

 ctest -j 48 -R 'short-H2-orb-opt|short-H4-cjs|short-H4-orb-opt' --output-on-failure 
...
79% tests passed, 3 tests failed out of 14

Label Time Summary:
QMCPACK                     = 14254.79 sec*proc (7 tests)
QMCPACK-checking-results    =   0.23 sec*proc (7 tests)
abort                       = 13925.79 sec*proc (10 tests)
bug                         = 13925.79 sec*proc (10 tests)
quality_unknown             = 14255.01 sec*proc (14 tests)
unstable                    =   0.23 sec*proc (7 tests)

Total Test time (real) = 762.07 sec

The following tests FAILED:
        694 - short-H4-orb-opt-1-16-totenergy (Failed)
        695 - short-H4-orb-opt-dmc-16-1 (Failed)
        696 - short-H4-orb-opt-dmc-16-1-totenergy (Failed)
Errors while running CTest

The orb-opt-dmc test fails with a bad DMC run. Unfortunately that is "normal" and consistent with before.

prckent · 2023-09-15T19:38:00Z

Test this please

Hyeondeok-Shin · 2023-09-15T19:43:52Z

@prckent Yes, I'm getting same failure with older input style. It seems need to be revisited later. I'll take a look more when I work for remaining style update.

Update input style for testset.

bd157ad

ye-luo changed the title ~~Update input style for testset.~~ Update sposet input style for testset. Sep 14, 2023

ye-luo reviewed Sep 14, 2023

View reviewed changes

Replace sposet_builder to sposet_collection

13341b1

ye-luo reviewed Sep 14, 2023

View reviewed changes

tests/estimator/sofk/pbyp_dat-h5.xml Outdated

</slaterdeterminant>

</determinantset>

</determinantset>

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trailing white space.

prckent self-requested a review September 14, 2023 22:08

prckent requested changes Sep 14, 2023

View reviewed changes

Remove parameters in determinant and clean up

b5d0af3

Merge branch 'develop' into deterministic_test

963c648

prckent approved these changes Sep 15, 2023

View reviewed changes

ye-luo enabled auto-merge September 15, 2023 19:53

ye-luo merged commit e284ec8 into QMCPACK:develop Sep 15, 2023
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Update sposet input style for testset. #4730

Update sposet input style for testset. #4730

Hyeondeok-Shin commented Sep 14, 2023

ye-luo Sep 14, 2023

prckent Sep 14, 2023

ye-luo Sep 14, 2023

prckent Sep 14, 2023

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ye-luo Sep 14, 2023

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Hyeondeok-Shin commented Sep 15, 2023

Update sposet input style for testset. #4730

Update sposet input style for testset. #4730

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Hyeondeok-Shin commented Sep 14, 2023

Proposed changes

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

Checklist

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prckent commented Sep 15, 2023

prckent commented Sep 15, 2023

Hyeondeok-Shin commented Sep 15, 2023