HideyoshiNakazone/DicePlayer
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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
View File

@@ -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,

4
tests/config/test_player_config.py
View File

@@ -11,6 +11,7 @@ class TestPlayerConfig:
@pytest.fixture
def dice_payload(self) -> dict[str, Any]:
return {
"nprocs": 4,
"ljname": "test",
"outname": "test",
"dens": 1.0,
@@ -35,7 +36,6 @@ class TestPlayerConfig:
"mem": 12,
"max_cyc": 100,
"switch_cyc": 50,
"nprocs": 4,
"ncores": 4,
"dice": dice_payload,
"gaussian": gaussian_payload,
@@ -57,7 +57,6 @@ class TestPlayerConfig:
mem=12,
max_cyc=100,
switch_cyc=50,
nprocs=4,
ncores=4,
dice=dice_config,
gaussian=gaussian_config,
@@ -75,7 +74,6 @@ class TestPlayerConfig:
mem=12,
max_cyc=100,
switch_cyc=50,
nprocs=4,
ncores=4,
altsteps=0,
dice=dice_config,

2
tests/dice/test_dice_input.py
View File

@@ -20,9 +20,9 @@ class TestDiceInput:
"mem": 12,
"max_cyc": 100,
"switch_cyc": 50,
"nprocs": 4,
"ncores": 4,
"dice": {
"nprocs": 4,
"ljname": "test",
"outname": "test",
"dens": 1.0,

113
tests/mocks/mock_inputs.py
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@@ -1,113 +0,0 @@
from unittest import mock
def get_config_example():
return """
diceplayer:
opt: no
mem: 12
maxcyc: 3
ncores: 4
nprocs: 4
qmprog: 'g16'
lps: no
ghosts: no
altsteps: 20000
dice:
nmol: [1, 50]
dens: 0.75
nstep: [2000, 3000, 4000]
isave: 1000
outname: 'phb'
progname: '~/.local/bin/dice'
ljname: 'phb.ljc'
randominit: 'first'
gaussian:
qmprog: 'g16'
level: 'MP2/aug-cc-pVDZ'
keywords: 'freq'
"""
def get_potentials_exemple():
return """\
*
2
1 TEST
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
1 PLACEHOLDER
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
"""
def get_potentials_error_combrule():
return """\
.
2
1 TEST
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
1 PLACEHOLDER
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
"""
def get_potentials_error_ntypes():
return """\
*
a
1 TEST
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
1 PLACEHOLDER
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
"""
def get_potentials_error_ntypes_config():
return """\
*
3
1 TEST
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
1 PLACEHOLDER
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
"""
def get_potentials_error_nsites():
return """\
*
2
. TEST
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
1 PLACEHOLDER
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
"""
def get_potentials_error_molname():
return """\
*
2
1
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
1 PLACEHOLDER
1 1 0.000000 0.000000 0.000000 0.000000 0.0000 0.0000
"""
def mock_open(file, *args, **kwargs):
values = {
"control.test.yml": get_config_example(),
"phb.ljc": get_potentials_exemple(),
"phb.error.combrule.ljc": get_potentials_error_combrule(),
"phb.error.ntypes.ljc": get_potentials_error_ntypes(),
"phb.error.ntypes.config.ljc": get_potentials_error_ntypes_config(),
"phb.error.nsites.ljc": get_potentials_error_nsites(),
"phb.error.molname.ljc": get_potentials_error_molname(),
}
if file in values:
return mock.mock_open(read_data=values[file])()
return mock.mock_open(read_data="")()

32
tests/mocks/mock_proc.py
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@@ -1,32 +0,0 @@
from typing_extensions import List
import itertools
class MockProc:
pid_counter = itertools.count()
def __init__(self, *args, **kwargs):
self.pid = next(MockProc.pid_counter)
if "exitcode" in kwargs:
self.exitcode = kwargs["exitcode"]
else:
self.exitcode = 0
self.sentinel = self.pid
def __call__(self, *args, **kwargs):
return self
def start(self):
pass
def terminate(self):
pass
class MockConnection:
@staticmethod
def wait(sentinels: List[int]):
return sentinels

2
tests/state/test_state_handler.py
View File

@@ -16,9 +16,9 @@ class TestStateHandler:
mem=12,
max_cyc=100,
switch_cyc=50,
nprocs=4,
ncores=4,
dice=DiceConfig(
nprocs=4,
ljname="test",
outname="test",
dens=1.0,

0
tests/mocks/__init__.py → tests/utils/__init__.py
View File

38
tests/utils/test_potential.py Normal file
View File

@@ -0,0 +1,38 @@
from pathlib import Path
from typing import Any
import pytest
from diceplayer.config import PlayerConfig
from diceplayer.environment import System
from diceplayer.utils.potential import read_system_from_phb
class TestPotential:
@pytest.fixture
def player_config(self) -> PlayerConfig:
return PlayerConfig.model_validate({
"type": "both",
"mem": 12,
"max_cyc": 100,
"switch_cyc": 50,
"ncores": 4,
"dice": {
"nprocs": 4,
"ljname": "phb.ljc.example",
"outname": "test",
"dens": 1.0,
"nmol": [12, 16],
"nstep": [1, 1],
},
"gaussian": {
"level": "test",
"qmprog": "g16",
"keywords": "test",
},
})
def test_read_phb(self, player_config: PlayerConfig):
system = read_system_from_phb(player_config)
assert isinstance(system, System)