pwact 0.1.28__py3-none-any.whl → 0.2.1__py3-none-any.whl

pwact-0.2.1.dist-info/METADATA

@@ -0,0 +1,17 @@
+Metadata-Version: 2.1
+Name: pwact
+Version: 0.2.1
+Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
+Home-page: https://github.com/LonxunQuantum/PWact
+Author: LonxunQuantum
+Author-email: lonxun@pwmat.com
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
+Classifier: Operating System :: OS Independent
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+
+# Dependencies
+
+Please refer to the [`user manual`](http://doc.lonxun.com/PWMLFF/pwact/)

{pwact-0.1.28.dist-info → pwact-0.2.1.dist-info}/RECORD

@@ -1,18 +1,20 @@
 pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/main.py,sha256=_EApUrHe-rfOiYMeI-FbnGxFtL6iOdua7vrM3ezXs3c,15186
+pwact/main.py,sha256=jCqNp0tn8P7R8EdPt81bqZlC-Ixjp_rnnFxMT7JAfXI,15375
 pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/environment.py,sha256=KvyMaOXrM-HMMma4SnoOQFO6fZxDsk0Fsyyy7xqfGCo,684
+pwact/active_learning/environment.py,sha256=1vzOWnCNR2OXMFKz4DjQF2wb0aw1Xkjnz7cy1YGQrus,512
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/explore/run_model_md.py,sha256=hrE-vMJBlvgxTiG0WFG86RX2Gi7ImtutF0PoT2RTTN0,21312
-pwact/active_learning/explore/select_image.py,sha256=bDhDbdu6aoFfAdq_z3ha6qnxDGrQjfoHPVOKH7_u1VQ,14470
+pwact/active_learning/explore/run_model_md.py,sha256=n3f6aSMr1Cpw_cSUrlH28JwoWW7VLwUMcF1XB0ao2sw,27448
+pwact/active_learning/explore/select_image.py,sha256=1zpTCs_15FRlffBYfy1HQ1r79p2dNM8u8ZHvPysQTvc,14597
 pwact/active_learning/init_bulk/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/init_bulk/aimd.py,sha256=XzDlX2vylaljQKoUnv6nrI2NfiOdHZpq8qr3DenA1F4,10465
-pwact/active_learning/init_bulk/duplicate_scale.py,sha256=Z9mYBASy9gNLTV_db8lqfXpcahHbrQq6emae169P2wM,9468
-pwact/active_learning/init_bulk/init_bulk_run.py,sha256=B6miVKjY9ClxYW-SyhsY63OHdJRDeL6zc0BMW75SBg8,9151
-pwact/active_learning/init_bulk/relabel.py,sha256=DJR90gnC_AIWkcbWGcf2FYVCwPU40iP1uB48cTgGn7k,10447
+pwact/active_learning/init_bulk/direct.py,sha256=TBB7f13wbbURDgn4_IkgRZ-rwQ3p4gviNVYIAldi97U,9680
+pwact/active_learning/init_bulk/duplicate_scale.py,sha256=hlGAr27YJhOElMz5GMyN0wWoChia4Jj_tvENsJ3wSBs,9481
+pwact/active_learning/init_bulk/explore.py,sha256=IAxdOHPzCWjfvrHywyOuBQG2V76rpBZtsyNLQyIMThs,15932
+pwact/active_learning/init_bulk/init_bulk_run.py,sha256=QX0x1-DevQPSYP1PlWji3hZN55DbeSXJJxgCZZkJXBM,11514
+pwact/active_learning/init_bulk/relabel.py,sha256=gP_qqMWT_hMIcwFBdNmyVBHBpkQS52BzbQK80rGTvPQ,11974
 pwact/active_learning/init_bulk/relax.py,sha256=edyCZLEylUckIwOLBa55agUMo-aedj0dvoyG165YpuE,10450
 pwact/active_learning/label/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/label/labeling.py,sha256=qtJdAGI_TyO0PtfexqCOITnHOnbTwVZCcaAH7BPGLCk,15102
+pwact/active_learning/label/labeling.py,sha256=Vq2hH9i3DH4X0XidrzxwE-MzgYiWQ0VkFWZKj1Lhc_I,21800
 pwact/active_learning/slurm/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/slurm/slurm.py,sha256=-Dmc2B9y4_27THCR2tZFXnwJvMmifivJeZ2FX8iy2Tw,16881
 pwact/active_learning/slurm/slurm_tool.py,sha256=-4tc5dkpAUP0vmEdmqM8oYLcsUwixa4Z8h5_E9Gevdg,1249
@@ -20,27 +22,27 @@ pwact/active_learning/test/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJ
 pwact/active_learning/test/test.py,sha256=TXsk-gDDOHDLywVljpqA-zHK3-PrZbGAHnK1T7T6T-o,3587
 pwact/active_learning/train/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/train/dp_kpu.py,sha256=GkGKEGhLmOvPERqgTkf_0_vD9zOEPlBX2N7vuSQG_-c,9317
-pwact/active_learning/train/train_model.py,sha256=F6DUOuTsYGvinv-qz2iqa2j7DPy3hnCySVUkx8DpR_U,11605
+pwact/active_learning/train/train_model.py,sha256=Hh6_yq_86Y4pqP60sbEaeCJexD9a-BTqop07l2FAQSI,12021
 pwact/active_learning/user_input/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/user_input/cmd_infos.py,sha256=g1QW5Wi3JvmC5xEY4F-7AO1xBuJSjHG8IhZjom8haxQ,3728
-pwact/active_learning/user_input/init_bulk_input.py,sha256=7Suhxtgu84bn0ziL1RFF-7eSJUcLKJ2HF132RZmpNxw,6982
-pwact/active_learning/user_input/iter_input.py,sha256=ffGNq8Qm2mALEviVHpZ0nFuKrqy1FuWriI2hg8F54X0,12131
-pwact/active_learning/user_input/resource.py,sha256=bg1rkdjIzuj7pDUvp6h1yMWFT0PqYzH4BfX5tJ7MZzc,6812
-pwact/active_learning/user_input/scf_param.py,sha256=tHmGnWrWiZ1dD-EZHfvWtzKGnT6BjIhXKMXNhPmWSQc,10376
+pwact/active_learning/user_input/init_bulk_input.py,sha256=M8IlT4ABJUEwomb6eQGq8d3h1darMHtDlws1fcq077k,9422
+pwact/active_learning/user_input/iter_input.py,sha256=7k0M3BaP1dMWK2Bglvb2WXQ2Ugrfy0v7yMqPqWqNCdE,12744
+pwact/active_learning/user_input/resource.py,sha256=OtsJEAWmMknLyrPB309C6ipyL1fCXHriF8sjXs5pjmg,7351
+pwact/active_learning/user_input/scf_param.py,sha256=QX_Dd6c9Q2sjV4lIKjfV7t-DgIwDKZp7fh2KY5HyKOU,11262
 pwact/active_learning/user_input/workdir.py,sha256=64J3wBbYzy6ztYHs513YHfEIF5d8zwv_WpF-U9HOEkA,8245
 pwact/active_learning/user_input/train_param/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/user_input/train_param/model_param.py,sha256=4-bJAGOJDTLT11lLqpEZAWMqgen7zghHESfHeb0UUb4,4574
-pwact/active_learning/user_input/train_param/nep_param.py,sha256=IoaQNwaXQFDXA7ET8NKptrkhvTE4lDknp23VccG6A1I,21251
+pwact/active_learning/user_input/train_param/nep_param.py,sha256=04GEKqT2miZYxgVtxTEGIWJW5mUZriPcvwfgdp7IL0g,21249
 pwact/active_learning/user_input/train_param/nn_feature_type.py,sha256=eGmqfsPTlIpftzvUqHV_VziGQuUZ_KKqek3SQKZl85o,15640
-pwact/active_learning/user_input/train_param/optimizer_param.py,sha256=1Vl_BulrLkJmOPSetyn2HJMcwjizkkjrhvz0x8DzLRU,13084
+pwact/active_learning/user_input/train_param/optimizer_param.py,sha256=8zG3l6DqEjmwNCqRwpcA1J1oY2tm-J-V4zl3sM0G_ek,13085
 pwact/active_learning/user_input/train_param/train_param.py,sha256=rpLmOncwqQ82Hudwwl-VzZKJv2jCtrsCsJN2UpuHqKg,16640
-pwact/active_learning/user_input/train_param/work_file_param.py,sha256=uFeCTJS7OS33NDaQBUtQZsKXTeHZpVVfybwCJgDW4x0,12246
+pwact/active_learning/user_input/train_param/work_file_param.py,sha256=3sQiHcquQO9hw0JexiMXkuf01gy871yjYz9GEZ3Icoo,12239
 pwact/bin/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/data_format/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/data_format/configop.py,sha256=6JA84cK7Ck-t1z3iLz3pPVJ-q4srhDiQQhs9-G-cxY0,11772
 pwact/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/utils/constant.py,sha256=nx1zArBWAwC17gIx7G-KHAhf_wrU1kPsfSxB3hr3Fuw,18764
-pwact/utils/file_operation.py,sha256=1W5kGzGAznbAs2vyUhh5sDim62qQOkTPgphSOe_oDvI,9536
+pwact/utils/constant.py,sha256=qKiASMwMpROa_w29NEyUG6Uov8di4UGprXBIa7tUGjc,19482
+pwact/utils/file_operation.py,sha256=bfLezgJHD3BRtZFm0HwSGTNBPukVNICZFpXYWMs68A4,9827
 pwact/utils/format_input_output.py,sha256=oYFydQy3-btXzieO2O2LbHFoeRyhPnLVE4c5TNgS-IQ,1798
 pwact/utils/json_operation.py,sha256=BqBsnIjk1URoMW_s2yu7Gk8IBxlir-oo6ivt8P3RIqg,1794
 pwact/utils/pre_al_data_util.py,sha256=QE-axnVYUIyORFiVs-WK9-UaJlMUFY816_rSyYOOJc8,2542
@@ -51,13 +53,15 @@ pwact/utils/app_lib/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSu
 pwact/utils/app_lib/common.py,sha256=lQmI-9Qumq62MNjr-eVlLL88ISDHBOb6vAfYYFcDIgM,6040
 pwact/utils/app_lib/cp2k.py,sha256=txd-eMDUOsWPug395WJOQz3aqhwz7eU4hcEZIWTF1OY,15492
 pwact/utils/app_lib/cp2k_dp.py,sha256=VP4gyPGhLcMAqAjrqCQSUiiGlESNlyYz7Gs3Q4QoUHo,6912
-pwact/utils/app_lib/lammps.py,sha256=2oxHJHdDxfDDWWmnjo0gMNwgGvxABwuDgDlb8kbhgfk,8037
+pwact/utils/app_lib/do_direct_sample.py,sha256=G8VZH23c2vBJwG9pp_H9EvRVaRJPsQVliDH-v6l2Gek,4947
+pwact/utils/app_lib/do_eqv2model.py,sha256=cRVzagozELK6kCZuX6dqg2gDHQPr7n3TQk6JghDjiy4,1509
+pwact/utils/app_lib/lammps.py,sha256=t3nkBqwkViO6UbnInGKAHiwVngHKayeat2pPEtaZZIU,8015
 pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
 pwact/utils/draw/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/utils/draw/hist_model_devi.py,sha256=o1Try-ekith2A7S6u1mt3zuTqaQwyw5tdURReh8BeLY,4945
-pwact-0.1.28.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.1.28.dist-info/METADATA,sha256=nAiDrWaNcIP_GubrMMqGYpDX6AMCXtoawCE6tA41zvI,3659
-pwact-0.1.28.dist-info/WHEEL,sha256=eOLhNAGa2EW3wWl_TU484h7q1UNgy0JXjjoqKoxAAQc,92
-pwact-0.1.28.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.1.28.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.1.28.dist-info/RECORD,,
+pwact-0.2.1.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.2.1.dist-info/METADATA,sha256=wk-2qBIua2agM_XNjx-pQ17K9dXDjbL0g88Caz-41kc,612
+pwact-0.2.1.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.2.1.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.2.1.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.2.1.dist-info/RECORD,,

{pwact-0.1.28.dist-info → pwact-0.2.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.44.0)
+Generator: bdist_wheel (0.38.4)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

pwact-0.1.28.dist-info/METADATA

@@ -1,107 +0,0 @@
-Metadata-Version: 2.1
-Name: pwact
-Version: 0.1.28
-Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
-Home-page: https://github.com/LonxunQuantum/PWact
-Author: LonxunQuantum
-Author-email: lonxun@pwmat.com
-Classifier: Programming Language :: Python :: 3
-Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
-Classifier: Operating System :: OS Independent
-Requires-Python: >=3.9
-Description-Content-Type: text/markdown
-License-File: LICENSE
-
-# Dependencies
-
-Please refer to the [`user manual`](http://doc.lonxun.com/PWMLFF/active%20learning/)
-
-1. AL-PWMLFF job scheduling uses the [SLURM](https://slurm.schedmd.com/documentation.html) cluster management and job scheduling system. SLURM must be installed on your computing cluster.
-
-2. DFT calculations in AL-PWMLFF support [PWmat](https://www.pwmat.com/gpu-download), [VASP](https://www.vasp.at/), [CP2K](https://www.cp2k.org/) and DFTB. We have integrated DFTB in PWmat. You can find detailed usage instructions in the `DFTB_DETAIL section` of the [`PWmat Manual`](http://www.pwmat.com/pwmat-resource/Manual.pdf).
-
-3. AL-PWMLFF model training is based on [`PWMLFF`](https://github.com/LonxunQuantum/PWMLFF). Refer to the [`PWMLFF documentation`](http://doc.lonxun.com/PWMLFF/Installation) for installation instructions ([`Download address for PWmat version integrated with DFTB`](https://www.pwmat.com/modulefiles/pwmat-resource/mstation-download/cuda-11.6-mstation-beta.zip)).
-
-4. AL-PWMLFF Lammps molecular dynamics simulation is based on [Lammps_for_pwmlff](https://github.com/LonxunQuantum/Lammps_for_PWMLFF/tree/libtorch). Refer to the [`Lammps_for_pwmlff documentation`](https://github.com/LonxunQuantum/Lammps_for_PWMLFF/blob/libtorch/README) for installation instructions.
-
-# Installation Process
-You can install it through the pip command or the github source code installation.
-
-## install by pip
-
-```bash
-    pip install pwact
-```
-## from github
-
-### Code Download
-
-    git clone https://github.com/LonxunQuantum/PWact.git
-
-Then import environment variable.
-
-```
-export PATH=/data/home/wuxingxing/codespace/al_pwmlff/bin:$PATH
-```
-AL-PWMLFF is developed in Python and supports Python 3.9 and above. It is recommended to use the Python runtime environment provided by PWMLFF.
-
-If you need to create a virtual environment for AL-PWMLFF separately, you only need to install the following dependent packages (compatible with your Python version, Python >= 3.9).
-```bash
-pip install numpy pandas tqdm pwdata
-```
-
-    
-# Command List
-
-AL-PWMLFF includes the following commands, which are not case sensitive. The starting command is `pwact`
-
-### 1. Display the available command list
-
-```bash
-pwact  [ -h / --help / help ]
-```
-
-### 2. Display the parameter list for cmd_name:
-
-```bash
-pwact cmd_name -h
-```
-
-### 3. Initial Training Set Preparation
-
-```bash
-pwact init_bulk param.json resource.json
-```
-
-### 4. Active Learning
-
-```bash
-pwact run param.json resource.json
-```
-
-For the 3-th and 4-th command above, the names of the JSON files can be modified by the user, but it is required that the input order of [`param.json`](#paramjson) and [`resouce.json`](#resourcejson) cannot be changed.
-
-### 5. Tool Commands
-
-Convert MOVEMENT or OUTCAR to PWdata format
-
-```bash
-pwact to_pwdata
-```
-
-Search for labeled datasets in the active learning directory
-
-```bash
-pwact gather_pwdata
-```
-
-### examples download
-from github
-``` 
-https://github.com/LonxunQuantum/PWact/tree/main/pwact/example
-```
-
-from BaiduNetdisk included the calculation results of examples
-```
-https://pan.baidu.com/s/14E0u_7cpntiBZgg-C1S5XA?pwd=pwmt
-```