|
10 | 10 |
|
11 | 11 | import dpdata
|
12 | 12 | import numpy as np
|
13 |
| -from packaging.version import Version |
14 | 13 | from pymatgen.core import Structure
|
15 | 14 | from pymatgen.io.vasp import Incar
|
16 | 15 |
|
|
28 | 27 | make_abacus_scf_stru,
|
29 | 28 | make_supercell_abacus,
|
30 | 29 | )
|
31 |
| -from dpgen.generator.lib.utils import symlink_user_forward_files |
| 30 | +from dpgen.generator.lib.utils import check_api_version, symlink_user_forward_files |
32 | 31 | from dpgen.generator.lib.vasp import incar_upper
|
33 | 32 | from dpgen.remote.decide_machine import convert_mdata
|
34 | 33 | from dpgen.util import load_file
|
@@ -1158,27 +1157,23 @@ def run_vasp_relax(jdata, mdata):
|
1158 | 1157 | # relax_run_tasks.append(ii)
|
1159 | 1158 | run_tasks = [os.path.basename(ii) for ii in relax_run_tasks]
|
1160 | 1159 |
|
1161 |
| - api_version = mdata.get("api_version", "1.0") |
1162 |
| - if Version(api_version) < Version("1.0"): |
1163 |
| - raise RuntimeError( |
1164 |
| - f"API version {api_version} has been removed. Please upgrade to 1.0." |
1165 |
| - ) |
1166 |
| - |
1167 |
| - elif Version(api_version) >= Version("1.0"): |
1168 |
| - submission = make_submission( |
1169 |
| - mdata["fp_machine"], |
1170 |
| - mdata["fp_resources"], |
1171 |
| - commands=[fp_command], |
1172 |
| - work_path=work_dir, |
1173 |
| - run_tasks=run_tasks, |
1174 |
| - group_size=fp_group_size, |
1175 |
| - forward_common_files=forward_common_files, |
1176 |
| - forward_files=forward_files, |
1177 |
| - backward_files=backward_files, |
1178 |
| - outlog="fp.log", |
1179 |
| - errlog="fp.log", |
1180 |
| - ) |
1181 |
| - submission.run_submission() |
| 1160 | + ### Submit jobs |
| 1161 | + check_api_version(mdata) |
| 1162 | + |
| 1163 | + submission = make_submission( |
| 1164 | + mdata["fp_machine"], |
| 1165 | + mdata["fp_resources"], |
| 1166 | + commands=[fp_command], |
| 1167 | + work_path=work_dir, |
| 1168 | + run_tasks=run_tasks, |
| 1169 | + group_size=fp_group_size, |
| 1170 | + forward_common_files=forward_common_files, |
| 1171 | + forward_files=forward_files, |
| 1172 | + backward_files=backward_files, |
| 1173 | + outlog="fp.log", |
| 1174 | + errlog="fp.log", |
| 1175 | + ) |
| 1176 | + submission.run_submission() |
1182 | 1177 |
|
1183 | 1178 |
|
1184 | 1179 | def coll_abacus_md(jdata):
|
@@ -1298,27 +1293,23 @@ def run_abacus_relax(jdata, mdata):
|
1298 | 1293 | # relax_run_tasks.append(ii)
|
1299 | 1294 | run_tasks = [os.path.basename(ii) for ii in relax_run_tasks]
|
1300 | 1295 |
|
1301 |
| - api_version = mdata.get("api_version", "1.0") |
1302 |
| - if Version(api_version) < Version("1.0"): |
1303 |
| - raise RuntimeError( |
1304 |
| - f"API version {api_version} has been removed. Please upgrade to 1.0." |
1305 |
| - ) |
1306 |
| - |
1307 |
| - elif Version(api_version) >= Version("1.0"): |
1308 |
| - submission = make_submission( |
1309 |
| - mdata["fp_machine"], |
1310 |
| - mdata["fp_resources"], |
1311 |
| - commands=[fp_command], |
1312 |
| - work_path=work_dir, |
1313 |
| - run_tasks=run_tasks, |
1314 |
| - group_size=fp_group_size, |
1315 |
| - forward_common_files=forward_common_files, |
1316 |
| - forward_files=forward_files, |
1317 |
| - backward_files=backward_files, |
1318 |
| - outlog="fp.log", |
1319 |
| - errlog="fp.log", |
1320 |
| - ) |
1321 |
| - submission.run_submission() |
| 1296 | + ### Submit jobs |
| 1297 | + check_api_version(mdata) |
| 1298 | + |
| 1299 | + submission = make_submission( |
| 1300 | + mdata["fp_machine"], |
| 1301 | + mdata["fp_resources"], |
| 1302 | + commands=[fp_command], |
| 1303 | + work_path=work_dir, |
| 1304 | + run_tasks=run_tasks, |
| 1305 | + group_size=fp_group_size, |
| 1306 | + forward_common_files=forward_common_files, |
| 1307 | + forward_files=forward_files, |
| 1308 | + backward_files=backward_files, |
| 1309 | + outlog="fp.log", |
| 1310 | + errlog="fp.log", |
| 1311 | + ) |
| 1312 | + submission.run_submission() |
1322 | 1313 |
|
1323 | 1314 |
|
1324 | 1315 | def run_vasp_md(jdata, mdata):
|
@@ -1359,27 +1350,24 @@ def run_vasp_md(jdata, mdata):
|
1359 | 1350 | run_tasks = [ii.replace(work_dir + "/", "") for ii in md_run_tasks]
|
1360 | 1351 | # dlog.info("md_work_dir", work_dir)
|
1361 | 1352 | # dlog.info("run_tasks",run_tasks)
|
1362 |
| - api_version = mdata.get("api_version", "1.0") |
1363 |
| - if Version(api_version) < Version("1.0"): |
1364 |
| - raise RuntimeError( |
1365 |
| - f"API version {api_version} has been removed. Please upgrade to 1.0." |
1366 |
| - ) |
1367 | 1353 |
|
1368 |
| - elif Version(api_version) >= Version("1.0"): |
1369 |
| - submission = make_submission( |
1370 |
| - mdata["fp_machine"], |
1371 |
| - mdata["fp_resources"], |
1372 |
| - commands=[fp_command], |
1373 |
| - work_path=work_dir, |
1374 |
| - run_tasks=run_tasks, |
1375 |
| - group_size=fp_group_size, |
1376 |
| - forward_common_files=forward_common_files, |
1377 |
| - forward_files=forward_files, |
1378 |
| - backward_files=backward_files, |
1379 |
| - outlog="fp.log", |
1380 |
| - errlog="fp.log", |
1381 |
| - ) |
1382 |
| - submission.run_submission() |
| 1354 | + ### Submit jobs |
| 1355 | + check_api_version(mdata) |
| 1356 | + |
| 1357 | + submission = make_submission( |
| 1358 | + mdata["fp_machine"], |
| 1359 | + mdata["fp_resources"], |
| 1360 | + commands=[fp_command], |
| 1361 | + work_path=work_dir, |
| 1362 | + run_tasks=run_tasks, |
| 1363 | + group_size=fp_group_size, |
| 1364 | + forward_common_files=forward_common_files, |
| 1365 | + forward_files=forward_files, |
| 1366 | + backward_files=backward_files, |
| 1367 | + outlog="fp.log", |
| 1368 | + errlog="fp.log", |
| 1369 | + ) |
| 1370 | + submission.run_submission() |
1383 | 1371 |
|
1384 | 1372 |
|
1385 | 1373 | def run_abacus_md(jdata, mdata):
|
@@ -1435,27 +1423,24 @@ def run_abacus_md(jdata, mdata):
|
1435 | 1423 | run_tasks = [ii.replace(work_dir + "/", "") for ii in md_run_tasks]
|
1436 | 1424 | # dlog.info("md_work_dir", work_dir)
|
1437 | 1425 | # dlog.info("run_tasks",run_tasks)
|
1438 |
| - api_version = mdata.get("api_version", "1.0") |
1439 |
| - if Version(api_version) < Version("1.0"): |
1440 |
| - raise RuntimeError( |
1441 |
| - f"API version {api_version} has been removed. Please upgrade to 1.0." |
1442 |
| - ) |
1443 | 1426 |
|
1444 |
| - elif Version(api_version) >= Version("1.0"): |
1445 |
| - submission = make_submission( |
1446 |
| - mdata["fp_machine"], |
1447 |
| - mdata["fp_resources"], |
1448 |
| - commands=[fp_command], |
1449 |
| - work_path=work_dir, |
1450 |
| - run_tasks=run_tasks, |
1451 |
| - group_size=fp_group_size, |
1452 |
| - forward_common_files=forward_common_files, |
1453 |
| - forward_files=forward_files, |
1454 |
| - backward_files=backward_files, |
1455 |
| - outlog="fp.log", |
1456 |
| - errlog="fp.log", |
1457 |
| - ) |
1458 |
| - submission.run_submission() |
| 1427 | + ### Submit jobs |
| 1428 | + check_api_version(mdata) |
| 1429 | + |
| 1430 | + submission = make_submission( |
| 1431 | + mdata["fp_machine"], |
| 1432 | + mdata["fp_resources"], |
| 1433 | + commands=[fp_command], |
| 1434 | + work_path=work_dir, |
| 1435 | + run_tasks=run_tasks, |
| 1436 | + group_size=fp_group_size, |
| 1437 | + forward_common_files=forward_common_files, |
| 1438 | + forward_files=forward_files, |
| 1439 | + backward_files=backward_files, |
| 1440 | + outlog="fp.log", |
| 1441 | + errlog="fp.log", |
| 1442 | + ) |
| 1443 | + submission.run_submission() |
1459 | 1444 |
|
1460 | 1445 |
|
1461 | 1446 | def gen_init_bulk(args):
|
|
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