clean up tests directory

[loriab]

after #2549, the list from python tester.py looks like the below. Most of these are easily healed by figuring out if they're intended to be a test or not. Nots should be removed to an attic or deleted. Also related is #2234 . don't rely on the below -- rerun tester.py as needed.

@psi-rking, do you prefer attic or deletion for the un-run optimizer tests?

Complaints

• [ ] 1. cc5: missing cmake directory registration. vi CMakeLists.txt
• [ ] 2. cookbook/manual-sow-reap: missing cmake directory registration. vi cookbook/CMakeLists.txt
• [ ] 3. cookbook/manual-sow-reap: missing CMakeLists. vi cookbook/manual-sow-reap/CMakeLists.txt
• [ ] 4. dfmp2-freq1: missing cmake directory registration. vi CMakeLists.txt
• [ ] 5. dfmp2-freq2: missing cmake directory registration. vi CMakeLists.txt
• [ ] 6. dfomp2p5-1: missing ctest registration. vi dfomp2p5-1/CMakeLists.txt
• [ ] 7. dfomp2p5-2: missing ctest registration. vi dfomp2p5-2/CMakeLists.txt
• [ ] 8. dfomp2p5-grad1: missing ctest registration. vi dfomp2p5-grad1/CMakeLists.txt
• [ ] 9. dfomp2p5-grad2: missing ctest registration. vi dfomp2p5-grad2/CMakeLists.txt
• [ ] 10. dft-dldf: missing cmake directory registration. vi CMakeLists.txt
• [ ] 11. dft-dsd: missing cmake directory registration. vi CMakeLists.txt
• [ ] 12. dft-pbe0-2: missing cmake directory registration. vi CMakeLists.txt
• [ ] 13. explicit-am-basis: mismatched directory (explicit-am-basis) and ctest registration name (explicit_am_basis). vi explicit-am-basis/CMakeLists.txt
• [ ] 14. fsapt-diff1: missing cmake directory registration. vi CMakeLists.txt
• [ ] 15. fsapt-diff1: missing CMakeLists. vi fsapt-diff1/CMakeLists.txt
• [ ] 16. gcp/hf3c-gradient: mismatched marks ctest () and pytest (gradient). vi gcp/hf3c-gradient/CMakeLists.txt gcp/hf3c-gradient/test_input.py
• [ ] 17. gcp/hf3c-hessian: mismatched marks ctest () and pytest (hessian). vi gcp/hf3c-hessian/CMakeLists.txt gcp/hf3c-hessian/test_input.py
• [ ] 18. gpu_dfcc/gpudfcc1: missing ctest registration. vi gpu_dfcc/gpudfcc1/CMakeLists.txt
• [ ] 19. gpu_dfcc/gpudfcc2: missing ctest registration. vi gpu_dfcc/gpudfcc2/CMakeLists.txt
• [ ] 20. large-atoms: missing cmake directory registration. vi CMakeLists.txt
• [ ] 21. large-atoms: mismatched directory (large-atoms) and ctest registration name (large_atoms). vi large-atoms/CMakeLists.txt
• [ ] 22. min-input: missing cmake directory registration. vi CMakeLists.txt
• [ ] 23. min-input: mismatched directory (min-input) and ctest registration name (min_input). vi min-input/CMakeLists.txt
• [ ] 24. opt-multi-dimer-c1: missing cmake directory registration. vi CMakeLists.txt
• [ ] 25. opt-multi-dimer-c2h: missing cmake directory registration. vi CMakeLists.txt
• [ ] 26. opt-multi-frozen-dimer-c2h: missing cmake directory registration. vi CMakeLists.txt
• [ ] 27. opt10: missing cmake directory registration. vi CMakeLists.txt
• [ ] 28. optking/bakerjcc93: missing cmake directory registration. vi optking/CMakeLists.txt
• [ ] 29. optking/bakerjcc93: missing docs comment. vi optking/bakerjcc93/input.dat
• [ ] 30. optking/bakerjcc93: missing CMakeLists. vi optking/bakerjcc93/CMakeLists.txt
• [ ] 31. optking/beran: missing cmake directory registration. vi optking/CMakeLists.txt
• [ ] 32. optking/beran: missing docs comment. vi optking/beran/input.dat
• [ ] 33. optking/beran: missing CMakeLists. vi optking/beran/CMakeLists.txt
• [ ] 34. optking/dlpc: missing cmake directory registration. vi optking/CMakeLists.txt
• [ ] 35. optking/dlpc: missing docs comment. vi optking/dlpc/input.dat
• [ ] 36. optking/dlpc: missing CMakeLists. vi optking/dlpc/CMakeLists.txt
• [ ] 37. optking/h2o: missing cmake directory registration. vi optking/CMakeLists.txt
• [ ] 38. optking/h2o: missing docs comment. vi optking/h2o/input.dat
• [ ] 39. optking/h2o: missing CMakeLists. vi optking/h2o/CMakeLists.txt
• [ ] 40. optking/h2os: missing cmake directory registration. vi optking/CMakeLists.txt
• [ ] 41. optking/h2os: missing docs comment. vi optking/h2os/input.dat
• [ ] 42. optking/h2os: missing CMakeLists. vi optking/h2os/CMakeLists.txt
• [ ] 43. plugins/skeleton: missing docs comment. vi plugins/skeleton/input.dat
• [ ] 44. plugins/skeleton: missing ctest registration. vi plugins/skeleton/CMakeLists.txt
• [ ] 45. plugins/skeletonaointegrals: missing docs comment. vi plugins/skeletonaointegrals/input.dat
• [ ] 46. plugins/skeletonaointegrals: missing ctest registration. vi plugins/skeletonaointegrals/CMakeLists.txt
• [ ] 47. plugins/skeletondfmp2: missing docs comment. vi plugins/skeletondfmp2/input.dat
• [ ] 48. plugins/skeletondfmp2: missing ctest registration. vi plugins/skeletondfmp2/CMakeLists.txt
• [ ] 49. plugins/skeletonmointegrals: missing docs comment. vi plugins/skeletonmointegrals/input.dat
• [ ] 50. plugins/skeletonmointegrals: missing ctest registration. vi plugins/skeletonmointegrals/CMakeLists.txt
• [ ] 51. plugins/skeletonscf: missing docs comment. vi plugins/skeletonscf/input.dat
• [ ] 52. plugins/skeletonscf: missing ctest registration. vi plugins/skeletonscf/CMakeLists.txt
• [ ] 53. plugins/skeletonsointegrals: missing docs comment. vi plugins/skeletonsointegrals/input.dat
• [ ] 54. plugins/skeletonsointegrals: missing ctest registration. vi plugins/skeletonsointegrals/CMakeLists.txt
• [ ] 55. plugins/skeletonwavefunction: missing docs comment. vi plugins/skeletonwavefunction/input.dat
• [ ] 56. plugins/skeletonwavefunction: missing ctest registration. vi plugins/skeletonwavefunction/CMakeLists.txt
• [ ] 57. props4: missing cmake directory registration. vi CMakeLists.txt
• [ ] 58. python/cc-amps: mismatched directory (python-cc-amps) and ctest registration name (python-cc_amps). vi python/cc-amps/CMakeLists.txt
• [ ] 59. python/mints13: missing pytest input generated. check it! vi python/mints13/test_input.py
• [ ] 60. pywrap-db2: missing cmake directory registration. vi CMakeLists.txt
• [ ] 61. pywrap-freq-e-sowreap: missing cmake directory registration. vi CMakeLists.txt
• [ ] 62. pywrap-freq-g-sowreap: missing cmake directory registration. vi CMakeLists.txt
• [ ] 63. pywrap-opt-sowreap: missing cmake directory registration. vi CMakeLists.txt
• [ ] 64. scf11-freq-from-energies: missing cmake directory registration. vi CMakeLists.txt
• [ ] 65. snsmp2/cc-cc: mismatched marks ctest (longtests;snsmp;cart) and pytest (long;cart). vi snsmp2/cc-cc/CMakeLists.txt snsmp2/cc-cc/test_input.py
• [ ] 66. snsmp2/cf-o: mismatched marks ctest (snsmp;cart) and pytest (cart). vi snsmp2/cf-o/CMakeLists.txt snsmp2/cf-o/test_input.py
• [ ] 67. snsmp2/he-he: mismatched marks ctest (quick;smoke;snsmp;cart) and pytest (quick;smoke;cart). vi snsmp2/he-he/CMakeLists.txt snsmp2/he-he/test_input.py
• [ ] 68. v2rdm_casscf/v2rdm1: mismatched marks ctest (v2rdm) and pytest (). vi v2rdm_casscf/v2rdm1/CMakeLists.txt v2rdm_casscf/v2rdm1/test_input.py
• [ ] 69. v2rdm_casscf/v2rdm2: mismatched marks ctest (v2rdm) and pytest (). vi v2rdm_casscf/v2rdm2/CMakeLists.txt v2rdm_casscf/v2rdm2/test_input.py
• [ ] 70. v2rdm_casscf/v2rdm3: mismatched marks ctest (quick;smoke;v2rdm) and pytest (quick;smoke). vi v2rdm_casscf/v2rdm3/CMakeLists.txt v2rdm_casscf/v2rdm3/test_input.py
• [ ] 71. v2rdm_casscf/v2rdm4: mismatched marks ctest (v2rdm;cart) and pytest (cart). vi v2rdm_casscf/v2rdm4/CMakeLists.txt v2rdm_casscf/v2rdm4/test_input.py
• [ ] 72. v2rdm_casscf/v2rdm5: mismatched marks ctest (v2rdm) and pytest (). vi v2rdm_casscf/v2rdm5/CMakeLists.txt v2rdm_casscf/v2rdm5/test_input.py
• [ ] 73. v2rdm_casscf/v2rdm6: mismatched marks ctest (opt;v2rdm) and pytest (opt). vi v2rdm_casscf/v2rdm6/CMakeLists.txt v2rdm_casscf/v2rdm6/test_input.py
• [ ] 74. v2rdm_casscf/v2rdm7: mismatched marks ctest (opt;v2rdm) and pytest (opt). vi v2rdm_casscf/v2rdm7/CMakeLists.txt v2rdm_casscf/v2rdm7/test_input.py
• [ ] 75. x2c-perturb-h: mismatched directory (x2c-perturb-h) and ctest registration name (x2c-perturb_h). vi x2c-perturb-h/CMakeLists.txt

[psi-rking]

The only thing worth hanging onto might be the bakerjcc93. But if we've got that database otherwise available, then deletion fine with me.

On Fri, Apr 22, 2022 at 11:14 AM Lori A. Burns @.***> wrote:

after #2549 https://github.com/psi4/psi4/pull/2549, the list from python tester.py looks like the below. Most of these are easily healed by figuring out if they're intended to be a test or not. Nots should be removed to an attic or deleted. Also related is #2234 https://github.com/psi4/psi4/issues/2234 . don't rely on the below -- rerun tester.py as needed.

@psi-rking https://github.com/psi-rking, do you prefer attic or deletion for the un-run optimizer tests? Complaints

• 1. cc5: missing cmake directory registration. vi CMakeLists.txt
• 2. cookbook/manual-sow-reap: missing cmake directory registration. vi cookbook/CMakeLists.txt
• 3. cookbook/manual-sow-reap: missing CMakeLists. vi cookbook/manual-sow-reap/CMakeLists.txt
• 4. dfmp2-freq1: missing cmake directory registration. vi CMakeLists.txt
• 5. dfmp2-freq2: missing cmake directory registration. vi CMakeLists.txt
• 6. dfomp2p5-1: missing ctest registration. vi dfomp2p5-1/CMakeLists.txt
• 7. dfomp2p5-2: missing ctest registration. vi dfomp2p5-2/CMakeLists.txt
• 8. dfomp2p5-grad1: missing ctest registration. vi dfomp2p5-grad1/CMakeLists.txt
• 9. dfomp2p5-grad2: missing ctest registration. vi dfomp2p5-grad2/CMakeLists.txt
• 10. dft-dldf: missing cmake directory registration. vi CMakeLists.txt
• 11. dft-dsd: missing cmake directory registration. vi CMakeLists.txt
• 12. dft-pbe0-2: missing cmake directory registration. vi CMakeLists.txt
• 13. explicit-am-basis: mismatched directory (explicit-am-basis) and ctest registration name (explicit_am_basis). vi explicit-am-basis/CMakeLists.txt
• 14. fsapt-diff1: missing cmake directory registration. vi CMakeLists.txt
• 15. fsapt-diff1: missing CMakeLists. vi fsapt-diff1/CMakeLists.txt
• 16. gcp/hf3c-gradient: mismatched marks ctest () and pytest (gradient). vi gcp/hf3c-gradient/CMakeLists.txt gcp/hf3c-gradient/test_input.py
• 17. gcp/hf3c-hessian: mismatched marks ctest () and pytest (hessian). vi gcp/hf3c-hessian/CMakeLists.txt gcp/hf3c-hessian/test_input.py
• 18. gpu_dfcc/gpudfcc1: missing ctest registration. vi gpu_dfcc/gpudfcc1/CMakeLists.txt
• 19. gpu_dfcc/gpudfcc2: missing ctest registration. vi gpu_dfcc/gpudfcc2/CMakeLists.txt
• 20. large-atoms: missing cmake directory registration. vi CMakeLists.txt
• 21. large-atoms: mismatched directory (large-atoms) and ctest registration name (large_atoms). vi large-atoms/CMakeLists.txt
• 22. min-input: missing cmake directory registration. vi CMakeLists.txt
• 23. min-input: mismatched directory (min-input) and ctest registration name (min_input). vi min-input/CMakeLists.txt
• 24. opt-multi-dimer-c1: missing cmake directory registration. vi CMakeLists.txt
• 25. opt-multi-dimer-c2h: missing cmake directory registration. vi CMakeLists.txt
• 26. opt-multi-frozen-dimer-c2h: missing cmake directory registration. vi CMakeLists.txt
• 27. opt10: missing cmake directory registration. vi CMakeLists.txt
• 28. optking/bakerjcc93: missing cmake directory registration. vi optking/CMakeLists.txt
• 29. optking/bakerjcc93: missing docs comment. vi optking/bakerjcc93/input.dat
• 30. optking/bakerjcc93: missing CMakeLists. vi optking/bakerjcc93/CMakeLists.txt
• 31. optking/beran: missing cmake directory registration. vi optking/CMakeLists.txt
• 32. optking/beran: missing docs comment. vi optking/beran/input.dat
• 33. optking/beran: missing CMakeLists. vi optking/beran/CMakeLists.txt
• 34. optking/dlpc: missing cmake directory registration. vi optking/CMakeLists.txt
• 35. optking/dlpc: missing docs comment. vi optking/dlpc/input.dat
• 36. optking/dlpc: missing CMakeLists. vi optking/dlpc/CMakeLists.txt
• 37. optking/h2o: missing cmake directory registration. vi optking/CMakeLists.txt
• 38. optking/h2o: missing docs comment. vi optking/h2o/input.dat
• 39. optking/h2o: missing CMakeLists. vi optking/h2o/CMakeLists.txt
• 40. optking/h2os: missing cmake directory registration. vi optking/CMakeLists.txt
• 41. optking/h2os: missing docs comment. vi optking/h2os/input.dat
• 42. optking/h2os: missing CMakeLists. vi optking/h2os/CMakeLists.txt
• 43. plugins/skeleton: missing docs comment. vi plugins/skeleton/input.dat
• 44. plugins/skeleton: missing ctest registration. vi plugins/skeleton/CMakeLists.txt
• 45. plugins/skeletonaointegrals: missing docs comment. vi plugins/skeletonaointegrals/input.dat
• 46. plugins/skeletonaointegrals: missing ctest registration. vi plugins/skeletonaointegrals/CMakeLists.txt
• 47. plugins/skeletondfmp2: missing docs comment. vi plugins/skeletondfmp2/input.dat
• 48. plugins/skeletondfmp2: missing ctest registration. vi plugins/skeletondfmp2/CMakeLists.txt
• 49. plugins/skeletonmointegrals: missing docs comment. vi plugins/skeletonmointegrals/input.dat
• 50. plugins/skeletonmointegrals: missing ctest registration. vi plugins/skeletonmointegrals/CMakeLists.txt
• 51. plugins/skeletonscf: missing docs comment. vi plugins/skeletonscf/input.dat
• 52. plugins/skeletonscf: missing ctest registration. vi plugins/skeletonscf/CMakeLists.txt
• 53. plugins/skeletonsointegrals: missing docs comment. vi plugins/skeletonsointegrals/input.dat
• 54. plugins/skeletonsointegrals: missing ctest registration. vi plugins/skeletonsointegrals/CMakeLists.txt
• 55. plugins/skeletonwavefunction: missing docs comment. vi plugins/skeletonwavefunction/input.dat
• 56. plugins/skeletonwavefunction: missing ctest registration. vi plugins/skeletonwavefunction/CMakeLists.txt
• 57. props4: missing cmake directory registration. vi CMakeLists.txt
• 58. python/cc-amps: mismatched directory (python-cc-amps) and ctest registration name (python-cc_amps). vi python/cc-amps/CMakeLists.txt
• 59. python/mints13: missing pytest input generated. check it! vi python/mints13/test_input.py
• 60. pywrap-db2: missing cmake directory registration. vi CMakeLists.txt
• 61. pywrap-freq-e-sowreap: missing cmake directory registration. vi CMakeLists.txt
• 62. pywrap-freq-g-sowreap: missing cmake directory registration. vi CMakeLists.txt
• 63. pywrap-opt-sowreap: missing cmake directory registration. vi CMakeLists.txt
• 64. scf11-freq-from-energies: missing cmake directory registration. vi CMakeLists.txt
• 65. snsmp2/cc-cc: mismatched marks ctest (longtests;snsmp;cart) and pytest (long;cart). vi snsmp2/cc-cc/CMakeLists.txt snsmp2/cc-cc/test_input.py
• 66. snsmp2/cf-o: mismatched marks ctest (snsmp;cart) and pytest (cart). vi snsmp2/cf-o/CMakeLists.txt snsmp2/cf-o/test_input.py
• 67. snsmp2/he-he: mismatched marks ctest (quick;smoke;snsmp;cart) and pytest (quick;smoke;cart). vi snsmp2/he-he/CMakeLists.txt snsmp2/he-he/test_input.py
• 68. v2rdm_casscf/v2rdm1: mismatched marks ctest (v2rdm) and pytest (). vi v2rdm_casscf/v2rdm1/CMakeLists.txt v2rdm_casscf/v2rdm1/test_input.py
• 69. v2rdm_casscf/v2rdm2: mismatched marks ctest (v2rdm) and pytest (). vi v2rdm_casscf/v2rdm2/CMakeLists.txt v2rdm_casscf/v2rdm2/test_input.py
• 70. v2rdm_casscf/v2rdm3: mismatched marks ctest (quick;smoke;v2rdm) and pytest (quick;smoke). vi v2rdm_casscf/v2rdm3/CMakeLists.txt v2rdm_casscf/v2rdm3/test_input.py
• 71. v2rdm_casscf/v2rdm4: mismatched marks ctest (v2rdm;cart) and pytest (cart). vi v2rdm_casscf/v2rdm4/CMakeLists.txt v2rdm_casscf/v2rdm4/test_input.py
• 72. v2rdm_casscf/v2rdm5: mismatched marks ctest (v2rdm) and pytest (). vi v2rdm_casscf/v2rdm5/CMakeLists.txt v2rdm_casscf/v2rdm5/test_input.py
• 73. v2rdm_casscf/v2rdm6: mismatched marks ctest (opt;v2rdm) and pytest (opt). vi v2rdm_casscf/v2rdm6/CMakeLists.txt v2rdm_casscf/v2rdm6/test_input.py
• 74. v2rdm_casscf/v2rdm7: mismatched marks ctest (opt;v2rdm) and pytest (opt). vi v2rdm_casscf/v2rdm7/CMakeLists.txt v2rdm_casscf/v2rdm7/test_input.py
• 75. x2c-perturb-h: mismatched directory (x2c-perturb-h) and ctest registration name (x2c-perturb_h). vi x2c-perturb-h/CMakeLists.txt

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[JonathonMisiewicz]

If @loriab can update current status post-#2655?

[philipmnel]

After #2655 tester.py complaints look like this:

Complaints

• [ ] 1. fsapt-diff1: missing cmake directory registration. vi CMakeLists.txt
• [ ] 2. fsapt-diff1: missing CMakeLists. vi fsapt-diff1/CMakeLists.txt
• [ ] 3. large-atoms: missing cmake directory registration. vi CMakeLists.txt
• [ ] 4. python/mints13: missing pytest input generated. check it! vi python/mints13/test_input.py

---

fsapt-diff1 contains useful reference data, but not currently tested.

large-atoms is a draft test that was waiting on ECP gradients. Now that these are in, this should be able to be fleshed out.

python/mints13 is not currently working with pytest, so the generated input should be ignored for now. This test works through python but fails when run through psi4 executable (ctest does the first, pytest the latter). It seems that the way pytest treats python input files might need to be fixed. See the note here: https://github.com/psi4/psi4/blob/master/tests/pytests/addons.py#L194-L203

[loriab]

Thanks for the round-up, Philip. I agree with your assessments. The remainder aren't readily "solved", so I'm ok with having this issue closed by your PR.

[loriab]

closed by #2655