From b5e418003766a33d64bc539a369bb9d22be8f792 Mon Sep 17 00:00:00 2001 From: avcopan Date: Wed, 18 Dec 2024 08:29:04 -0600 Subject: [PATCH 1/3] Fully separate signature from workflow testing --- .github/workflows/test.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yaml b/.github/workflows/test.yaml index 11a85e60..e8991125 100644 --- a/.github/workflows/test.yaml +++ b/.github/workflows/test.yaml @@ -38,4 +38,4 @@ jobs: # Test - name: Test run: | - pixi run pytest -n auto -v tests/ + pixi run pytest -n auto -v tests/ -k "not signature" From b25d021701345833fe3edc11e44948c8758259dd Mon Sep 17 00:00:00 2001 From: avcopan Date: Wed, 18 Dec 2024 09:22:30 -0600 Subject: [PATCH 2/3] Switch to lower level of theory for quick test --- examples/quick/inp/models.dat | 10 +++++----- examples/quick/inp/run.dat | 8 ++++---- examples/quick/inp/theory.dat | 21 ++++++++++----------- 3 files changed, 19 insertions(+), 20 deletions(-) diff --git a/examples/quick/inp/models.dat b/examples/quick/inp/models.dat index 0e8db754..8feada13 100644 --- a/examples/quick/inp/models.dat +++ b/examples/quick/inp/models.dat @@ -30,24 +30,24 @@ end kin spc global ene = ( - lvl1 = mp2 + lvl1 = dft ) rot = ( mod = rigid ) vib = ( mod = harm - geolvl = dft + geolvl = pm3 scale = on ) tors = ( mod = rigid - enelvl = dft - geolvl = dft + enelvl = pm3 + geolvl = pm3 ) symm = ( mod = HCO_model - geolvl = dft + geolvl = pm3 ) ts = ( tunnel = eckart diff --git a/examples/quick/inp/run.dat b/examples/quick/inp/run.dat index eec44cd3..03fd2a34 100644 --- a/examples/quick/inp/run.dat +++ b/examples/quick/inp/run.dat @@ -13,10 +13,10 @@ spc end spc els - spc init_geom runlvl=dft inplvl=dft - ts find_ts runlvl=dft inplvl=dft - all conf_energy runlvl=mp2 inplvl=dft - all conf_hess runlvl=dft inplvl=dft + spc init_geom runlvl=pm3 inplvl=pm3 + ts find_ts runlvl=pm3 inplvl=pm3 + all conf_energy runlvl=dft inplvl=pm3 + all conf_hess runlvl=pm3 inplvl=pm3 end els thermo diff --git a/examples/quick/inp/theory.dat b/examples/quick/inp/theory.dat index eb38749d..b7186f08 100644 --- a/examples/quick/inp/theory.dat +++ b/examples/quick/inp/theory.dat @@ -1,17 +1,16 @@ -level dft - method = bp86 - basis = def2-sv(p) +level pm3 + method = pm3 orb_res = RU program = gaussian16 - mem = 16.0 - nprocs = 1 + mem = 20.0 + nprocs = 2 end level -level mp2 - method = mp2 - basis = cc-pvdz - orb_res = RR +level dft + method = bp86 + basis = def2-sv(p) + orb_res = RU program = gaussian16 - mem = 16.0 - nprocs = 1 + mem = 20.0 + nprocs = 2 end level From 7c9a885876e097d92655c3c0ee760989bcc28cc7 Mon Sep 17 00:00:00 2001 From: avcopan Date: Wed, 18 Dec 2024 09:36:36 -0600 Subject: [PATCH 3/3] Updates tests/archive.tgz --- tests/archive.tgz | Bin 35723 -> 33598 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/tests/archive.tgz b/tests/archive.tgz index 967178086d3c6635a6ec07643b3d8ad5a73da007..00a0e242ea7071f84e5865a59453dcc730dbe2f8 100644 GIT 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