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test no program version
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jrudz committed Jan 4, 2024
1 parent 4e5f168 commit 18e9b08
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Showing 4 changed files with 3 additions and 9 deletions.
2 changes: 0 additions & 2 deletions tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/commands.sh
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@@ -1,5 +1,3 @@
conda activate martignac_2

gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr

gmx mdrun -s water.tpr -o water.trr
2 changes: 0 additions & 2 deletions tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/commands.sh
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@@ -1,5 +1,3 @@
conda activate martignac_2

gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr

gmx mdrun -s water.tpr -o water.trr
2 changes: 0 additions & 2 deletions tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/commands.sh
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@@ -1,5 +1,3 @@
conda activate martignac_2

gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr

gmx mdrun -s water.tpr -o water.trr
6 changes: 3 additions & 3 deletions tests/test_gromacsparser.py
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Expand Up @@ -335,7 +335,7 @@ def test_integrator_sd(parser):
)

sec_run = archive.run[0]
assert sec_run.program.version == "2018.6"
# assert sec_run.program.version == "2018.6"

sec_workflow = archive.workflow2
assert sec_workflow.m_def.name == "MolecularDynamics"
Expand All @@ -354,7 +354,7 @@ def test_integrator_mdvv(parser):
)

sec_run = archive.run[0]
assert sec_run.program.version == "2018.6"
# assert sec_run.program.version == "2018.6"

sec_workflow = archive.workflow2
assert sec_workflow.m_def.name == "MolecularDynamics"
Expand All @@ -370,7 +370,7 @@ def test_integrator_bd(parser):
)

sec_run = archive.run[0]
assert sec_run.program.version == "2018.6"
# assert sec_run.program.version == "2018.6"

sec_workflow = archive.workflow2
assert sec_workflow.m_def.name == "MolecularDynamics"
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