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Correct assignment of head #761

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Correct assignment of head #761

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157c7b3
Correct assignment of head
beckobert Dec 20, 2024
321e0a6
fix preprocessed test sets
beckobert Dec 20, 2024
15c2231
import glob correctly
beckobert Dec 20, 2024
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4 changes: 3 additions & 1 deletion mace/cli/preprocess_data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -123,7 +123,7 @@ def multi_valid_hdf5(process, args, split_valid, drop_last):

def multi_test_hdf5(process, name, args, split_test, drop_last):
with h5py.File(
args.h5_prefix + "test/" + name + "_" + str(process) + ".h5", "w"
args.h5_prefix + "test/" + name + "/" + "test_" + str(process) + ".h5", "w"
) as f:
f.attrs["drop_last"] = drop_last
save_configurations_as_HDF5(split_test[process], process, f)
Expand Down Expand Up @@ -268,6 +268,8 @@ def run(args: argparse.Namespace):
if args.test_file is not None:
logging.info("Preparing test sets")
for name, subset in collections.tests:
if not os.path.exists(args.h5_prefix + "test/" + name):
os.makedirs(args.h5_prefix + "test/" + name)
drop_last = False
if len(subset) % 2 == 1:
drop_last = True
Expand Down
4 changes: 2 additions & 2 deletions mace/cli/run_train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,11 +6,11 @@

import argparse
import ast
import glob
import json
import logging
import os
from copy import deepcopy
from glob import glob
from pathlib import Path
from typing import List, Optional

Expand Down Expand Up @@ -706,7 +706,7 @@ def run(args: argparse.Namespace) -> None:
else:
test_folders = glob(head_config.test_dir + "/*")
for folder in test_folders:
name = os.path.splitext(os.path.basename(test_file))[0]
name = os.path.splitext(os.path.basename(folder))[0]
test_sets[name] = data.dataset_from_sharded_hdf5(
folder, r_max=args.r_max, z_table=z_table, heads=heads, head=head_config.head_name
)
Expand Down
3 changes: 1 addition & 2 deletions mace/data/hdf5_dataset.py
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Expand Up @@ -66,8 +66,7 @@ def __getitem__(self, index):
pbc=unpack_value(subgrp["pbc"][()]),
cell=unpack_value(subgrp["cell"][()]),
)
if config.head is None:
config.head = self.kwargs.get("head")
config.head = self.kwargs.get("head", "Default")
atomic_data = AtomicData.from_config(
config,
z_table=self.z_table,
Expand Down
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