From 867abcdb78b708d60e96c92af2e1cb5e1acfa278 Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Tue, 23 Apr 2024 16:27:10 -0700 Subject: [PATCH 01/12] Update _mtp.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- maml/apps/pes/_mtp.py | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index 6cfd5427..ab75931d 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -779,7 +779,7 @@ def evaluate(self, test_structures, test_energies, test_forces, test_stresses=No return df_orig, df_predict @staticmethod - def from_config(filename, elements): + def from_config(filename, elements, default_element_ordering=True): """ Initialize potentials with parameters file. @@ -787,6 +787,8 @@ def from_config(filename, elements): filename (str): The file storing parameters of potentials, filename should ends with ".mtp". elements (list): The list of elements. + default_element_ordering (bool): If True, elements argument is ordered following the + convention of Pauling electronegativity. If False, given order is kept. Returns: MTPotential @@ -799,8 +801,20 @@ def from_config(filename, elements): key = line.rstrip().split(" = ")[0] value = json.loads(line.rstrip().split(" = ")[1].replace("{", "[").replace("}", "]")) param[key] = value + num_species = -1 + for line in lines: + if "species_count" in line: + num_species = int(line.split()[2]) + break + if len(set(elements)) != num_species: + raise ValueError("Inconsistent number of species between the provided .mtp file and the elements argument") mtp = MTPotential(param=param) + if default_element_ordering: + ordered_elements = [str(x) for x in sorted([Element(x) for x in elements])] + if elements != ordered_elements: + warnings.warn(f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure consistency with default element ordering in maml during MTP fitting. Change the 'default_element_ordering' argument to keep original order.", ImportWarning) + elements = ordered_elements mtp.elements = elements return mtp From d3878a1aa3a5889a1f9fecd61965b018f03a8d59 Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Tue, 23 Apr 2024 22:52:19 -0700 Subject: [PATCH 02/12] Update _mtp.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- maml/apps/pes/_mtp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index ab75931d..6f1f226f 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -787,7 +787,7 @@ def from_config(filename, elements, default_element_ordering=True): filename (str): The file storing parameters of potentials, filename should ends with ".mtp". elements (list): The list of elements. - default_element_ordering (bool): If True, elements argument is ordered following the + default_element_ordering (bool): If True, elements argument is ordered following the convention of Pauling electronegativity. If False, given order is kept. Returns: From 231754de628d03af707d82615f7adfbcb81f33aa Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Tue, 23 Apr 2024 23:21:40 -0700 Subject: [PATCH 03/12] Add files via upload Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- tests/apps/pes/MTP/fitted_4.mtp | 117 ++++++++++++++++++++++++++++++++ 1 file changed, 117 insertions(+) create mode 100644 tests/apps/pes/MTP/fitted_4.mtp diff --git a/tests/apps/pes/MTP/fitted_4.mtp b/tests/apps/pes/MTP/fitted_4.mtp new file mode 100644 index 00000000..88f1af1e --- /dev/null +++ b/tests/apps/pes/MTP/fitted_4.mtp @@ -0,0 +1,117 @@ +MTP +version = 1.1.0 +potential_name = MTP1m +scaling = 1.019605952587410e-01 +species_count = 4 +potential_tag = +radial_basis_type = RBChebyshev + min_dist = 1.591310000000000e+00 + max_dist = 6.000000000000000e+00 + radial_basis_size = 8 + radial_funcs_count = 5 + radial_coeffs + 0-0 + {4.470120510203632e-02, -1.415003671840517e-01, 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-1.261761103917151e-01, 4.879747830645996e-02, -3.617713813174136e-02} + {-1.780793087070588e-01, 1.191600836375550e-01, -1.266569801129557e-01, 5.967814251581552e-02, -8.895365182919239e-03, 6.819932096270490e-02, 4.804003139209989e-02, 6.622213574462195e-02} + {8.873689038101193e-02, -1.515013280809562e-01, -1.429214546365430e-01, -1.696755245591572e-01, -2.018186798674406e-02, -2.611795401271533e-02, -2.928444056285769e-02, -8.033144995130163e-02} + {-4.489493365322481e-02, 1.267781976313535e-01, 1.111598122829963e-01, 7.816133251694626e-02, 4.057285269113234e-02, 3.467777029495495e-02, 1.303448442806570e-01, 6.663132458717950e-03} + 3-0 + {3.552110474406763e-02, 4.710196756445880e-02, -1.501871336962679e-02, 4.622035981844669e-02, 4.852248528236930e-03, -2.332293901878555e-02, -4.077885921704692e-02, -3.941273663247723e-02} + {-1.212853277091459e-01, 9.096757830965209e-02, -4.111035457015950e-02, -2.117701825516735e-02, 1.243739917759547e-02, 5.083630494645884e-03, 1.019897890532405e-02, -1.205441086483619e-02} + {-7.221935815709289e-02, -2.589055929384004e-03, 1.068419062863061e-02, 2.528147284197992e-02, 4.909155548907249e-02, -4.737596230233064e-02, -1.139438821444440e-01, -6.513536219261042e-03} + {2.158578482731429e-01, -1.602817289697021e-01, -6.224139901316218e-02, -1.217521220082416e-01, -6.198960969243258e-02, 7.583503142234839e-02, 6.508115512981104e-03, 1.660054989564031e-02} + {7.061082893902407e-02, -9.348237914760815e-02, -1.373588462570819e-01, 3.457710264892059e-02, 7.685992122477978e-02, -5.727684608770055e-02, 6.502348915821328e-02, 4.337288042291932e-03} + 3-1 + {1.158223623308664e-01, -1.866926143425308e-01, -1.458053535134378e-01, 1.054547852214287e-01, -5.235315584394638e-03, -9.828639667754409e-03, -2.748384297660104e-02, -4.692109039618483e-02} + {4.399887189759252e-02, 2.851740559758101e-02, -5.799212639639267e-02, -9.885117521843514e-02, 5.044103723492809e-02, 7.516519754562867e-02, -1.624859391482651e-02, -1.071267573055264e-01} + {1.250357116958576e-01, 3.207455861342674e-02, -9.529776025281551e-02, -6.315406675022350e-02, -3.137827234325791e-02, -2.101099941848581e-02, -6.938286112192493e-03, 1.045751554415903e-01} + {9.045406985537811e-02, -6.002070289748702e-02, -8.825080276775893e-02, -4.388298834398530e-02, -2.293537160909353e-02, 5.889037307093897e-02, 8.301672903467400e-02, 6.529913825116435e-02} + {-1.123166071917295e-02, 1.259522303729196e-01, -5.265709842087254e-02, 1.045909995576182e-01, 1.336728276175659e-02, -5.238534658966032e-02, 4.598606403676119e-02, -1.828243893163272e-01} + 3-2 + {4.097524823924442e-02, -3.009339461958771e-02, 1.745039300573028e-03, 1.558664391505994e-02, -1.002177077710352e-01, 1.537150796787370e-02, -5.456468062775467e-03, 1.463860858936345e-03} + {-2.868805129525932e-02, -1.036776239460066e-01, 5.709362104369849e-02, 2.415351145748618e-02, -1.397292556684935e-01, 1.105705046512244e-01, 4.748650584961569e-02, 5.937645024254964e-02} + {1.784227253285036e-01, -1.097315723930771e-01, -1.108886589860880e-01, 1.013962659839927e-02, 1.290760242198964e-01, -1.290645687215040e-01, 3.858251267299363e-02, 1.328211517793222e-01} + {-2.901978066004057e-03, -6.293239745825951e-02, -6.046749246842125e-02, -5.193251841258346e-02, -1.221838934042035e-01, 1.348946722132048e-01, 4.511716945561143e-02, 1.312243232986160e-01} + {6.456112309120646e-02, 1.208433999651858e-02, -1.093674349967652e-01, -6.174521141595210e-02, -1.292536919186529e-01, 3.540696593722176e-02, 1.201551457828415e-01, -5.209119162827991e-02} + 3-3 + {1.596690878464767e-01, 9.575330882767473e-02, 5.929546631564950e-03, -1.046581259698958e-01, 2.783098624332248e-02, 1.741200233458183e-01, 3.521143773974517e-02, 4.206424436982761e-02} + {7.904588366150017e-02, -6.936848121456267e-02, 4.247986211971416e-02, -7.057401856955688e-02, -1.199178849831647e-01, -6.123260180334098e-02, 2.052842887920920e-02, -1.089332082382786e-01} + {-2.031982057748654e-02, -9.841250253674730e-02, 4.538424337519833e-02, -2.097975879295563e-02, -9.368632257447591e-02, -2.237921418477269e-02, 1.530569589482468e-01, -5.414407010789380e-02} + {2.079742779188873e-02, -5.250260482041136e-03, -1.155333744896991e-01, -6.874020078974394e-02, -9.282649706272396e-02, 1.604504856888254e-01, -1.649492721147751e-03, -8.842751068768161e-02} + {1.765516009710364e-03, -1.522065757668388e-02, -1.327645226672571e-02, 8.576865268115395e-02, 4.339327879804544e-02, 1.475353080386446e-02, 1.577867063386167e-01, 2.735903200769069e-02} +alpha_moments_count = 1352 +alpha_index_basic_count = 295 +alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {4, 0, 0, 0}} +alpha_index_times_count = 6349 +alpha_index_times = {{0, 0, 1, 295}, {1, 1, 1, 296}, {2, 2, 1, 296}, {3, 3, 1, 296}, {1, 4, 1, 297}, {2, 5, 1, 297}, {3, 6, 1, 297}, {1, 5, 1, 298}, {2, 7, 1, 298}, {3, 8, 1, 298}, {1, 6, 1, 299}, {2, 8, 1, 299}, {3, 9, 1, 299}, {1, 10, 1, 300}, {2, 11, 1, 300}, {3, 12, 1, 300}, {1, 11, 1, 301}, {2, 13, 1, 301}, {3, 14, 1, 301}, {1, 12, 1, 302}, {2, 14, 1, 302}, {3, 15, 1, 302}, {1, 13, 1, 303}, {2, 16, 1, 303}, {3, 17, 1, 303}, {1, 14, 1, 304}, {2, 17, 1, 304}, {3, 18, 1, 304}, {1, 15, 1, 305}, {2, 18, 1, 305}, {3, 19, 1, 305}, {4, 4, 1, 306}, {5, 5, 1, 306}, {6, 6, 1, 306}, {4, 5, 1, 307}, {5, 7, 1, 307}, {6, 8, 1, 307}, {4, 6, 1, 308}, {5, 8, 1, 308}, {6, 9, 1, 308}, {5, 5, 1, 309}, {7, 7, 1, 309}, {8, 8, 1, 309}, {5, 6, 1, 310}, {7, 8, 1, 310}, {8, 9, 1, 310}, {6, 6, 1, 311}, {8, 8, 1, 311}, {9, 9, 1, 311}, {4, 10, 1, 312}, {5, 11, 1, 312}, {6, 12, 1, 312}, {4, 11, 1, 313}, {5, 13, 1, 313}, {6, 14, 1, 313}, {4, 12, 1, 314}, {5, 14, 1, 314}, {6, 15, 1, 314}, {4, 13, 1, 315}, {5, 16, 1, 315}, {6, 17, 1, 315}, {4, 14, 1, 316}, {5, 17, 1, 316}, {6, 18, 1, 316}, {4, 15, 1, 317}, {5, 18, 1, 317}, {6, 19, 1, 317}, {5, 10, 1, 318}, {7, 11, 1, 318}, {8, 12, 1, 318}, {5, 11, 1, 319}, {7, 13, 1, 319}, {8, 14, 1, 319}, {5, 12, 1, 320}, {7, 14, 1, 320}, {8, 15, 1, 320}, {5, 13, 1, 321}, {7, 16, 1, 321}, {8, 17, 1, 321}, {5, 14, 1, 322}, {7, 17, 1, 322}, {8, 18, 1, 322}, {5, 15, 1, 323}, {7, 18, 1, 323}, {8, 19, 1, 323}, {6, 10, 1, 324}, {8, 11, 1, 324}, {9, 12, 1, 324}, {6, 11, 1, 325}, {8, 13, 1, 325}, {9, 14, 1, 325}, {6, 12, 1, 326}, {8, 14, 1, 326}, {9, 15, 1, 326}, {6, 13, 1, 327}, {8, 16, 1, 327}, {9, 17, 1, 327}, {6, 14, 1, 328}, {8, 17, 1, 328}, {9, 18, 1, 328}, {6, 15, 1, 329}, {8, 18, 1, 329}, {9, 19, 1, 329}, {4, 20, 1, 330}, {5, 21, 1, 330}, {6, 22, 1, 330}, {4, 21, 1, 331}, {5, 23, 1, 331}, {6, 24, 1, 331}, {4, 22, 1, 332}, {5, 24, 1, 332}, {6, 25, 1, 332}, {4, 23, 1, 333}, {5, 26, 1, 333}, {6, 27, 1, 333}, {4, 24, 1, 334}, {5, 27, 1, 334}, {6, 28, 1, 334}, {4, 25, 1, 335}, {5, 28, 1, 335}, {6, 29, 1, 335}, {4, 26, 1, 336}, {5, 30, 1, 336}, {6, 31, 1, 336}, {4, 27, 1, 337}, {5, 31, 1, 337}, {6, 32, 1, 337}, {4, 28, 1, 338}, {5, 32, 1, 338}, {6, 33, 1, 338}, {4, 29, 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1347, 1224, 1348, 1349, 1350, 1351} +species_coeffs = {-5.153361920707916e+00, -5.235148048047603e+00, -1.308787012011903e+00, -5.235148048047606e+00} +moment_coeffs = {-8.043371649270494e-03, -5.382273143056709e-01, -2.267700900242809e-01, 2.618225112654213e-01, -5.283637325492491e-02, -6.586910033813553e-02, -9.988721745921615e-02, 2.841970242114439e-01, -3.224006437568163e-01, -1.048412506069380e+00, 1.136218321680561e+00, 1.810433392427537e+00, -1.081541806343649e+00, -9.789186126622885e-01, -4.933264103787188e-01, 1.052702240568966e+00, 6.894272984099015e-01, -3.569994154701579e-01, -8.244455867223915e-01, 1.041098003053174e+00, 1.515078354631153e+00, 4.375719536557601e-01, -1.294932508689652e-01, -7.651559578025878e-01, 3.694219061931506e-01, 6.257744218972693e-01, -3.426770336897765e-01, 1.171812296009756e-01, 5.909406939787976e-01, 3.245421729373948e-01, 7.730791743630437e-02, -1.953213308390756e-01, -3.274137984977815e-01, -9.072634567488341e-02, 1.718873902791016e-01, 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-1.287654651838696e-03} \ No newline at end of file From 28dad5cb6d56ab476e7875efea6b7b2a5ca4a841 Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Tue, 23 Apr 2024 23:30:20 -0700 Subject: [PATCH 04/12] Update test_mtp.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- tests/apps/pes/test_mtp.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/tests/apps/pes/test_mtp.py b/tests/apps/pes/test_mtp.py index 7a0926d7..fc454d6f 100644 --- a/tests/apps/pes/test_mtp.py +++ b/tests/apps/pes/test_mtp.py @@ -17,6 +17,7 @@ CWD = os.getcwd() test_datapool = loadfn(os.path.join(os.path.abspath(os.path.dirname(__file__)), "datapool.json")) config_file = os.path.join(os.path.abspath(os.path.dirname(__file__)), "MTP", "fitted.mtp") +config_file_4 = os.path.join(os.path.abspath(os.path.dirname(__file__)), "MTP", "fitted_4.mtp") class MTPotentialTest(unittest.TestCase): @@ -112,6 +113,10 @@ def test_predict_efs(self): def test_from_config(self): mtp = MTPotential.from_config(config_file, elements=["Mo"]) assert mtp.param is not None + mtp = MTPotential.from_config(config_file_4, elements=['Nb','O','Li','Cl']) + assert mtp.param is not None and mtp.elements == ['Li','Nb','Cl','O'] + mtp = MTPotential.from_config(config_file_4, elements=['Nb','O','Li','Cl'], default_element_ordering=False) + assert mtp.param is not None and mtp.elements == ['Nb','O','Li','Cl'] if __name__ == "__main__": From 985c0d4c726b0a0cc9a6dfb5e2a968b754032409 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 24 Apr 2024 06:36:42 +0000 Subject: [PATCH 05/12] pre-commit auto-fixes --- maml/apps/pes/_mtp.py | 5 ++++- tests/apps/pes/MTP/fitted_4.mtp | 4 ++-- tests/apps/pes/test_mtp.py | 8 ++++---- 3 files changed, 10 insertions(+), 7 deletions(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index 6f1f226f..acda5a27 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -813,7 +813,10 @@ def from_config(filename, elements, default_element_ordering=True): if default_element_ordering: ordered_elements = [str(x) for x in sorted([Element(x) for x in elements])] if elements != ordered_elements: - warnings.warn(f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure consistency with default element ordering in maml during MTP fitting. Change the 'default_element_ordering' argument to keep original order.", ImportWarning) + warnings.warn( + f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure consistency with default element ordering in maml during MTP fitting. Change the 'default_element_ordering' argument to keep original order.", + ImportWarning, + ) elements = ordered_elements mtp.elements = elements diff --git a/tests/apps/pes/MTP/fitted_4.mtp b/tests/apps/pes/MTP/fitted_4.mtp index 88f1af1e..c5de4b5e 100644 --- a/tests/apps/pes/MTP/fitted_4.mtp +++ b/tests/apps/pes/MTP/fitted_4.mtp @@ -3,7 +3,7 @@ version = 1.1.0 potential_name = MTP1m scaling = 1.019605952587410e-01 species_count = 4 -potential_tag = +potential_tag = radial_basis_type = RBChebyshev min_dist = 1.591310000000000e+00 max_dist = 6.000000000000000e+00 @@ -114,4 +114,4 @@ alpha_index_times = {{0, 0, 1, 295}, {1, 1, 1, 296}, {2, 2, 1, 296}, {3, 3, 1, 2 alpha_scalar_moments = 288 alpha_moment_mapping = {0, 165, 249, 284, 294, 295, 296, 360, 470, 565, 630, 646, 650, 651, 652, 653, 693, 757, 803, 816, 817, 818, 819, 835, 842, 843, 844, 845, 846, 847, 848, 849, 859, 863, 864, 865, 866, 867, 868, 869, 870, 871, 872, 873, 874, 875, 876, 877, 878, 885, 892, 899, 906, 907, 953, 966, 979, 980, 981, 997, 1013, 1017, 1018, 1031, 1032, 1066, 1079, 1080, 1081, 1082, 1083, 1084, 1085, 1086, 1087, 1088, 1089, 1090, 1094, 1098, 1099, 1100, 1101, 1108, 1115, 1116, 1120, 1121, 1137, 1144, 1145, 1146, 1147, 1154, 1155, 1156, 1160, 1161, 1162, 1163, 1164, 1165, 1166, 1167, 1168, 1169, 1170, 1171, 1172, 1173, 1174, 1175, 1176, 1177, 1178, 1179, 1180, 1181, 1182, 1183, 1184, 1185, 1186, 1187, 1188, 1189, 1190, 1191, 1192, 1193, 1194, 1195, 1196, 1197, 1198, 1199, 1200, 1201, 1202, 1203, 1225, 1226, 1227, 1228, 1229, 1230, 1231, 1232, 1233, 1234, 1235, 1236, 1237, 1238, 1239, 1240, 1241, 1242, 1243, 1244, 1245, 1246, 1247, 1248, 1249, 1250, 1251, 1204, 1252, 1253, 1254, 1255, 1256, 1257, 1258, 1259, 1260, 1205, 1261, 1262, 1263, 1264, 1265, 1266, 1206, 1267, 1268, 1269, 1207, 1270, 1208, 1271, 1272, 1273, 1209, 1210, 1274, 1275, 1211, 1212, 1213, 1276, 1277, 1278, 1279, 1280, 1281, 1282, 1283, 1214, 1215, 1284, 1285, 1286, 1287, 1288, 1289, 1290, 1291, 1292, 1293, 1294, 1295, 1296, 1297, 1298, 1299, 1300, 1301, 1302, 1303, 1304, 1305, 1306, 1307, 1308, 1216, 1309, 1310, 1311, 1217, 1312, 1218, 1313, 1314, 1315, 1219, 1316, 1317, 1318, 1319, 1320, 1220, 1321, 1322, 1323, 1221, 1324, 1325, 1326, 1327, 1328, 1329, 1330, 1331, 1332, 1333, 1334, 1335, 1336, 1222, 1337, 1338, 1339, 1340, 1341, 1342, 1343, 1344, 1345, 1346, 1223, 1347, 1224, 1348, 1349, 1350, 1351} species_coeffs = {-5.153361920707916e+00, -5.235148048047603e+00, -1.308787012011903e+00, -5.235148048047606e+00} -moment_coeffs = {-8.043371649270494e-03, -5.382273143056709e-01, -2.267700900242809e-01, 2.618225112654213e-01, -5.283637325492491e-02, -6.586910033813553e-02, -9.988721745921615e-02, 2.841970242114439e-01, -3.224006437568163e-01, -1.048412506069380e+00, 1.136218321680561e+00, 1.810433392427537e+00, -1.081541806343649e+00, -9.789186126622885e-01, -4.933264103787188e-01, 1.052702240568966e+00, 6.894272984099015e-01, -3.569994154701579e-01, -8.244455867223915e-01, 1.041098003053174e+00, 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-2.809060773585910e-01, -1.650416018336411e-01, -2.095545806840262e-01, -2.381506697917657e-01, -4.268914993450339e-01, 2.059494640986455e-01, 1.338594384102219e-01, 2.342123855560949e-01, -3.061435328931986e-01, -1.158586166225288e-01, -8.568085427334764e-02, -1.287654651838696e-03} diff --git a/tests/apps/pes/test_mtp.py b/tests/apps/pes/test_mtp.py index fc454d6f..97626803 100644 --- a/tests/apps/pes/test_mtp.py +++ b/tests/apps/pes/test_mtp.py @@ -113,10 +113,10 @@ def test_predict_efs(self): def test_from_config(self): mtp = MTPotential.from_config(config_file, elements=["Mo"]) assert mtp.param is not None - mtp = MTPotential.from_config(config_file_4, elements=['Nb','O','Li','Cl']) - assert mtp.param is not None and mtp.elements == ['Li','Nb','Cl','O'] - mtp = MTPotential.from_config(config_file_4, elements=['Nb','O','Li','Cl'], default_element_ordering=False) - assert mtp.param is not None and mtp.elements == ['Nb','O','Li','Cl'] + mtp = MTPotential.from_config(config_file_4, elements=["Nb", "O", "Li", "Cl"]) + assert mtp.param is not None and mtp.elements == ["Li", "Nb", "Cl", "O"] + mtp = MTPotential.from_config(config_file_4, elements=["Nb", "O", "Li", "Cl"], default_element_ordering=False) + assert mtp.param is not None and mtp.elements == ["Nb", "O", "Li", "Cl"] if __name__ == "__main__": From a76fea9ac62247af7704dc2ee03b780f35797d92 Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Tue, 23 Apr 2024 23:40:16 -0700 Subject: [PATCH 06/12] Update _mtp.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- maml/apps/pes/_mtp.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index acda5a27..f58102b3 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -10,6 +10,7 @@ import re import shutil import subprocess +import warnings from collections import OrderedDict from shutil import which @@ -17,7 +18,7 @@ from monty.io import zopen from monty.serialization import loadfn from monty.tempfile import ScratchDir -from pymatgen.core import Lattice, Structure +from pymatgen.core import Lattice, Structure, Element from maml.utils import check_structures_forces_stresses, convert_docs, pool_from From 4af201c52f5d34167c9d9d615069ed919faf67b1 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 24 Apr 2024 06:40:50 +0000 Subject: [PATCH 07/12] pre-commit auto-fixes --- maml/apps/pes/_mtp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index f58102b3..0b931f3b 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -18,7 +18,7 @@ from monty.io import zopen from monty.serialization import loadfn from monty.tempfile import ScratchDir -from pymatgen.core import Lattice, Structure, Element +from pymatgen.core import Element, Lattice, Structure from maml.utils import check_structures_forces_stresses, convert_docs, pool_from From eac43cb225353bfebc53738665e060a68b833bbc Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Tue, 23 Apr 2024 23:54:37 -0700 Subject: [PATCH 08/12] Update _mtp.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- maml/apps/pes/_mtp.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index 0b931f3b..c776f7b0 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -815,7 +815,9 @@ def from_config(filename, elements, default_element_ordering=True): ordered_elements = [str(x) for x in sorted([Element(x) for x in elements])] if elements != ordered_elements: warnings.warn( - f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure consistency with default element ordering in maml during MTP fitting. Change the 'default_element_ordering' argument to keep original order.", + f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure"+ + " consistency with default element ordering in maml during MTP fitting. Change the"+ + " 'default_element_ordering' argument to keep original order.", ImportWarning, ) elements = ordered_elements From 637dc78be80bd243e1d8a1b755ec0dc6bba6d9ed Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 24 Apr 2024 06:55:09 +0000 Subject: [PATCH 09/12] pre-commit auto-fixes --- maml/apps/pes/_mtp.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index c776f7b0..d7eb13cf 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -815,9 +815,9 @@ def from_config(filename, elements, default_element_ordering=True): ordered_elements = [str(x) for x in sorted([Element(x) for x in elements])] if elements != ordered_elements: warnings.warn( - f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure"+ - " consistency with default element ordering in maml during MTP fitting. Change the"+ - " 'default_element_ordering' argument to keep original order.", + f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure" + + " consistency with default element ordering in maml during MTP fitting. Change the" + + " 'default_element_ordering' argument to keep original order.", ImportWarning, ) elements = ordered_elements From f4076b66940a57dae14ffaf1d84ae5421dbcb1bc Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Wed, 24 Apr 2024 11:58:50 -0700 Subject: [PATCH 10/12] Update _mtp.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- maml/apps/pes/_mtp.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/maml/apps/pes/_mtp.py b/maml/apps/pes/_mtp.py index d7eb13cf..6356d7b2 100644 --- a/maml/apps/pes/_mtp.py +++ b/maml/apps/pes/_mtp.py @@ -815,9 +815,9 @@ def from_config(filename, elements, default_element_ordering=True): ordered_elements = [str(x) for x in sorted([Element(x) for x in elements])] if elements != ordered_elements: warnings.warn( - f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure" - + " consistency with default element ordering in maml during MTP fitting. Change the" - + " 'default_element_ordering' argument to keep original order.", + f"Order for the elements has been altered from {elements} to {ordered_elements} to ensure " + "consistency with default element ordering in maml during MTP fitting. Change the " + "'default_element_ordering' argument to keep original order.", ImportWarning, ) elements = ordered_elements From 5a68e0a710c21cec1ae7c400a57fa36104fc0e88 Mon Sep 17 00:00:00 2001 From: David <91859764+dsun980701@users.noreply.github.com> Date: Fri, 3 May 2024 14:08:21 -0700 Subject: [PATCH 11/12] Update _signal_processing.py Signed-off-by: David <91859764+dsun980701@users.noreply.github.com> --- maml/utils/_signal_processing.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/maml/utils/_signal_processing.py b/maml/utils/_signal_processing.py index 8bdf63b8..688398d4 100644 --- a/maml/utils/_signal_processing.py +++ b/maml/utils/_signal_processing.py @@ -3,7 +3,7 @@ from __future__ import annotations from math import ceil, floor -from typing import Callable +from typing import Callable, Any import numpy as np from monty.dev import requires @@ -81,7 +81,7 @@ def wvd(z: np.ndarray, return_all: bool = False) -> tuple | np.ndarray: AVAILABLE_SP_METHODS = {"fft_magnitude": fft_magnitude, "spectrogram": spectrogram, "cwt": cwt, "wvd": wvd} -def get_sp_method(sp_method: str | Callable) -> Callable: # type: ignore +def get_sp_method(sp_method: str | Callable[..., Any]) -> Callable[..., Any]: # type: ignore """ Providing a signal processing method name return the callable Args: From d8994c5c810cd5b99e7ca3848add1e2ba6ff7c9d Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 3 May 2024 21:09:33 +0000 Subject: [PATCH 12/12] pre-commit auto-fixes --- maml/utils/_signal_processing.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/maml/utils/_signal_processing.py b/maml/utils/_signal_processing.py index 688398d4..336a9c11 100644 --- a/maml/utils/_signal_processing.py +++ b/maml/utils/_signal_processing.py @@ -3,7 +3,7 @@ from __future__ import annotations from math import ceil, floor -from typing import Callable, Any +from typing import Any, Callable import numpy as np from monty.dev import requires