MultiOptPy 1.20.5__py3-none-any.whl → 1.20.6__py3-none-any.whl

{multioptpy-1.20.5.dist-info → multioptpy-1.20.6.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MultiOptPy
-Version: 1.20.5
+Version: 1.20.6
 Summary: Multifunctional geometry optimization tools for quantum chemical calculations.
 Author-email: ss0832 <highlighty876@gmail.com>
 License-Expression: GPL-3.0-or-later
@@ -80,9 +80,9 @@ conda create -n test_mop python=3.12.7
 conda activate test_mop
 
 ## 3. Download and install MultiOptPy:
-wget https://github.com/ss0832/MultiOptPy/archive/refs/tags/v1.20.4.zip
-unzip v1.20.4.zip
-cd MultiOptPy-1.20.4
+wget https://github.com/ss0832/MultiOptPy/archive/refs/tags/v1.20.5.zip
+unzip v1.20.5.zip
+cd MultiOptPy-1.20.5
 pip install -r requirements.txt
 
 ## 4. Copy the test configuration file and run the AutoTS workflow:
@@ -107,10 +107,10 @@ python run_autots.py aldol_rxn.xyz -cfg config_autots_run_xtb_test.json
 # Installation via pip (Linux)
 conda create -n <env-name> python=3.12 pip
 conda activate <env-name>
-pip install git+https://github.com/ss0832/MultiOptPy.git@v1.20.4
-wget https://github.com/ss0832/MultiOptPy/archive/refs/tags/v1.20.4.zip
-unzip v1.20.4.zip
-cd MultiOptPy-1.20.4
+pip install git+https://github.com/ss0832/MultiOptPy.git@v1.20.5
+wget https://github.com/ss0832/MultiOptPy/archive/refs/tags/v1.20.5.zip
+unzip v1.20.5.zip
+cd MultiOptPy-1.20.5
 
 ## 💻 Command Line Interface (CLI) Functionality (v1.20.2)
 # The following eight core functionalities are available as direct executable commands in your terminal after installation:
@@ -157,7 +157,7 @@ References are given in the source code.
 After downloading the repository using git clone or similar commands, move to the generated directory and run the following:
 python command
 ```
-python optmain.py SN2.xyz -ma 150 1 6 -pyscf -elec 0 -spin 0 -opt rsirfo_block_fsb -modelhess
+python optmain.py SN2.xyz -ma 150 1 6 -pyscf -elec -1 -spin 0 -opt rsirfo_block_fsb -modelhess
 ```
 CLI command (arbitrary directory)
 ```

{multioptpy-1.20.5.dist-info → multioptpy-1.20.6.dist-info}/RECORD

@@ -1,10 +1,10 @@
 multioptpy/__init__.py,sha256=OJ7BAhHT2pWsIdC5wZfhCA5J8zW-odvaym9ySpPZ3Hw,125
-multioptpy/entrypoints.py,sha256=rizxMJSbFq2aAKpcsPIy1CTIh_ZCGkDpCEEkvMOy6uc,39130
+multioptpy/entrypoints.py,sha256=JeAlyVHVGmPXRT9pIMdL5CfKRw6WZgzlYd02hZY8xK4,58482
 multioptpy/fileio.py,sha256=BJVhls9P_GU-ZB_nZgTgUPejru8-lJ1Qi-typHsG0WY,27175
 multioptpy/ieip.py,sha256=XjN3ii1xVclXdSVb6g1gO1Q_7VtOBFR9jK7MjdFZrFM,16786
 multioptpy/interface.py,sha256=Xohjpk1ofcEmDygGg93dRh9Dzha6VjbtcefmcoXqoZE,82013
 multioptpy/irc.py,sha256=lTb1atfC5_QgW9a7FqQC-e-CXlTEhi1lms-zie_dEhI,20777
-multioptpy/moleculardynamics.py,sha256=FGA2fulBbNx26gCUSoauaOMoT0dIIddemXEiAoHC6p0,20359
+multioptpy/moleculardynamics.py,sha256=qSrHtQYZXIK-ji7HyZeReAjLhrB2k_1DrO6iOTuudog,20816
 multioptpy/neb.py,sha256=eQQsB8HrDOZ4rlvHOUIwfR52QNDvuhvH1am5h6K7Ho0,59339
 multioptpy/optimization.py,sha256=FBMueS5ChGCZvCHsY7S8hCLf4nrWvjNMcEfWfj8vIdU,101480
 multioptpy/optimizer.py,sha256=Nm6uDEMiv9u5_CPdhQYqGzwmCqHNzDIdYeYIn9z5EwM,42047
@@ -53,7 +53,7 @@ multioptpy/Interpolation/linear_interpolation.py,sha256=9Nu3znsNKGWoYZ0gEWhhrwEi
 multioptpy/Interpolation/savitzky_golay_interpolation.py,sha256=MVUT8Rbe_8oN11FAPu99LeeJwOZ-C23wnLwiOo9f8Lc,12483
 multioptpy/Interpolation/spline_interpolation.py,sha256=n_HK4TDri2owAwcW_zyIxnZKpO96WcV8IvLhm0QPuB0,14746
 multioptpy/MD/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-multioptpy/MD/thermostat.py,sha256=CBC_LLuOqum6Gvk2uK23zUKF0qb8tjHhzi6CziJkQUs,8205
+multioptpy/MD/thermostat.py,sha256=z7WqlR7wzvSRk2IHXTHeWJj-PTW4083viEjNWLXIJd8,12232
 multioptpy/MEP/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 multioptpy/MEP/pathopt_bneb_force.py,sha256=k9ld8UJaWWOoU6yjTPGpE1kyx7V69W2k0QR23_lSnys,23826
 multioptpy/MEP/pathopt_dmf_force.py,sha256=69yCYIAIWyJmz6ouS6tZ5i7KVIyWwxEmwq_aqFUCSq8,21014
@@ -78,7 +78,7 @@ multioptpy/ModelHessian/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG
 multioptpy/ModelHessian/approx_hessian.py,sha256=efF8FA7lqBuw8h4DmkfU7T78yZiS5tQ_FhMm0CAseYE,6717
 multioptpy/ModelHessian/calc_params.py,sha256=aWkXqqyYpg5_qemflM2oIkFA8g-h3wTiE_C_a5dkLxc,7645
 multioptpy/ModelHessian/fischer.py,sha256=pdXmOMGF4Ie8cA3qN-KuyhJl_cuetvmpoI9t0fE3tNE,11011
-multioptpy/ModelHessian/fischerd3.py,sha256=zdmdEOqCWseY9VrroOZY9kOOIeBfJkhWlwDIBrgJwVI,16266
+multioptpy/ModelHessian/fischerd3.py,sha256=QWS-vWkHEzPLiMl8bAhd5A9BV1fKj8ym7GVVdZ8fg5M,13450
 multioptpy/ModelHessian/fischerd4.py,sha256=GuSwCjzMV8g6BHvX0DJjHr_8AfjVdrfNn5DO_BEdDj4,17070
 multioptpy/ModelHessian/gfn0xtb.py,sha256=xUipDBP_o9Y9bJ74RehCY06kroueStc0MsSm1llg638,27051
 multioptpy/ModelHessian/gfnff.py,sha256=INsTLJ2c7wEqk0mxn_lURsQ2JsT8dM6JClR2etEein8,31162
@@ -152,8 +152,8 @@ multioptpy/Optimizer/rfo_neb.py,sha256=gtgkW8ImC_-QZGpsYHmBgvstkoPuGedNUG6BFrfvM
 multioptpy/Optimizer/ric_rfo.py,sha256=xSDYTkOxQ8MytlSYo0z49Grd9-ZPcaJFbmHuqs7ePwI,33884
 multioptpy/Optimizer/rl_step.py,sha256=XARDUifWoVmcoXXbVvmVGxvNEyLA1DtfENGnliUuuTg,27344
 multioptpy/Optimizer/rmspropgrave.py,sha256=xUDXB1NKLljfc39NWXqc2-5NC-ux9bt58NpYlXb7LnM,2327
-multioptpy/Optimizer/rsirfo.py,sha256=wSiueMmcpP2ZTpOl8ziHvv2ijuzhT0M9qle_DMkLOY4,76994
-multioptpy/Optimizer/rsprfo.py,sha256=P_wQttq6cZ7XJvfkYIuW1IRpZBqImMgfCmpNwRCWPiI,49316
+multioptpy/Optimizer/rsirfo.py,sha256=IjJ2BDu0QL4cFWi04BBmTU5N7xPqnAIf2jkkO3GV8OM,81810
+multioptpy/Optimizer/rsprfo.py,sha256=MZs8yBO3z-jhBAxZYR1WaG5DOWEoBC_uYrHqourYh70,56180
 multioptpy/Optimizer/sadam.py,sha256=7FjyALhYqHCOKXrN06tzCiCuS1SWKIPh1bJEdORYXMk,1865
 multioptpy/Optimizer/samsgrad.py,sha256=QGL-Pv6A4pvgOAI-BGyNqci7X-GH2J98Wm2xsoJa2Zc,2016
 multioptpy/Optimizer/tr_lbfgs.py,sha256=3GK1meULSBkuCyJkJ7AvEBzq2cFu8sr6dx3GIePrlAw,26949
@@ -243,9 +243,9 @@ multioptpy/Wrapper/ieip_wrapper.py,sha256=H0Fa7x5mzyFu5rnig7GdcZGX9LFclzRxDuREX5
 multioptpy/Wrapper/md_wrapper.py,sha256=EGQKY8BwBbjWkXxKQGlelzht872OsUp9GmyxPDgWav4,3050
 multioptpy/Wrapper/neb_wrapper.py,sha256=ZOyHhuSDKA5hABnQB7PYPfbQ9OyaAj9KKBeKu_HLiY4,3254
 multioptpy/Wrapper/optimize_wrapper.py,sha256=b5DoiSb5Y4YjzYaSfxNa4A5QMn7_UzAvActPOpL78Ok,2667
-multioptpy-1.20.5.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-multioptpy-1.20.5.dist-info/METADATA,sha256=FWxTaqF3RW7uxZd5o8HJGtc6kdUI6VRK8RX6cFnF--k,16712
-multioptpy-1.20.5.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-multioptpy-1.20.5.dist-info/entry_points.txt,sha256=u2Y0tgYMu7UyZumhLCfoME92lCQXhurAAsixL_B3caw,404
-multioptpy-1.20.5.dist-info/top_level.txt,sha256=_MXQNcS1xJbRbGnYUM-F_G-PlLK7wTIkuqx-EvfAhRc,11
-multioptpy-1.20.5.dist-info/RECORD,,
+multioptpy-1.20.6.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+multioptpy-1.20.6.dist-info/METADATA,sha256=wPARwptr8gTPYvTEG3kamkh_rOecyhJbNndyInlmngc,16713
+multioptpy-1.20.6.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+multioptpy-1.20.6.dist-info/entry_points.txt,sha256=u2Y0tgYMu7UyZumhLCfoME92lCQXhurAAsixL_B3caw,404
+multioptpy-1.20.6.dist-info/top_level.txt,sha256=_MXQNcS1xJbRbGnYUM-F_G-PlLK7wTIkuqx-EvfAhRc,11
+multioptpy-1.20.6.dist-info/RECORD,,

{multioptpy-1.20.5.dist-info → multioptpy-1.20.6.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.9.0)
+Generator: setuptools (80.10.2)
 Root-Is-Purelib: true
 Tag: py3-none-any