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feat: reads potentions from ljc file

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This commit is contained in:
Vitor Hideyoshi
2026-03-16 01:24:01 -03:00
parent 30be88e6b4
commit 0763c4a9e1
19 changed files with 250 additions and 210 deletions
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7
tests/config/test_dice_config.py
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@@ -6,6 +6,7 @@ import pytest
class TestDiceConfig:
def test_class_instantiation(self):
dice_dto = DiceConfig(
nprocs=1,
ljname="test",
outname="test",
dens=1.0,
@@ -18,6 +19,7 @@ class TestDiceConfig:
def test_validate_jname(self):
with pytest.raises(ValueError) as ex:
DiceConfig(
nprocs=1,
ljname=None,
outname="test",
dens=1.0,
@@ -30,6 +32,7 @@ class TestDiceConfig:
def test_validate_outname(self):
with pytest.raises(ValueError) as ex:
DiceConfig(
nprocs=1,
ljname="test",
outname=None,
dens=1.0,
@@ -42,6 +45,7 @@ class TestDiceConfig:
def test_validate_dens(self):
with pytest.raises(ValueError) as ex:
DiceConfig(
nprocs=1,
ljname="test",
outname="test",
dens=None,
@@ -54,6 +58,7 @@ class TestDiceConfig:
def test_validate_nmol(self):
with pytest.raises(ValueError) as ex:
DiceConfig(
nprocs=1,
ljname="test",
outname="test",
dens=1.0,
@@ -66,6 +71,7 @@ class TestDiceConfig:
def test_validate_nstep(self):
with pytest.raises(ValueError) as ex:
DiceConfig(
nprocs=1,
ljname="test",
outname="test",
dens=1.0,
@@ -78,6 +84,7 @@ class TestDiceConfig:
def test_from_dict(self):
dice_dto = DiceConfig.model_validate(
{
"nprocs": 1,
"ljname": "test",
"outname": "test",
"dens": 1.0,