occpy 0.7.6__cp310-cp310-macosx_10_15_universal2.whl → 0.7.7__cp310-cp310-macosx_10_15_universal2.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (11) hide show
  1. bin/occ +0 -0
  2. include/occ/dma/add_qlm.h +2 -3
  3. include/occ/dma/multipole_shifter.h +7 -10
  4. occpy/_occpy.cpython-310-darwin.so +0 -0
  5. {occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/METADATA +1 -1
  6. {occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/RECORD +11 -10
  7. {occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/WHEEL +1 -1
  8. share/occ/basis/def2-tzvp-rifit.json +35125 -0
  9. {occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/entry_points.txt +0 -0
  10. {occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/licenses/LICENSE.txt +0 -0
  11. /share/occ/basis/{thakkar.json → thakkar_original.json} +0 -0
bin/occ CHANGED
Binary file
include/occ/dma/add_qlm.h CHANGED
@@ -6,8 +6,7 @@ namespace occ::dma {
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  void addqlm(int l, int lmax, double f, Eigen::Ref<const Vec> gx,
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  Eigen::Ref<const Vec> gy, Eigen::Ref<const Vec> gz, Mult &out);
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- void addql0(int l, double f, Eigen::Ref<const Vec> gx,
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- Eigen::Ref<const Vec> gy, Eigen::Ref<const Vec> gz,
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- Mult& out);
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+ void addql0(int l, double f, Eigen::Ref<const Vec> gx, Eigen::Ref<const Vec> gy,
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+ Eigen::Ref<const Vec> gz, Mult &out);
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  } // namespace occ::dma
include/occ/dma/multipole_shifter.h CHANGED
@@ -1,21 +1,19 @@
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  #pragma once
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+ #include <Eigen/Dense>
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  #include <occ/core/linear_algebra.h>
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+ #include <occ/core/linear_algebra.h> // Ensure Vec3, Mat, etc. are defined
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  #include <occ/dma/add_qlm.h>
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  #include <occ/dma/binomial.h>
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- #include <occ/dma/solid_harmonics.h>
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  #include <occ/dma/dma.h> // Ensure DMASites and Mult are defined
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- #include <occ/core/linear_algebra.h> // Ensure Vec3, Mat, etc. are defined
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- #include <occ/core/linear_algebra.h> // Ensure Vec3, Mat, etc. are defined
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+ #include <occ/dma/solid_harmonics.h>
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  #include <vector>
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- #include <Eigen/Dense>
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  namespace occ::dma {
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-
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  class MultipoleShifter {
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  public:
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- MultipoleShifter(const Vec3 &pos, Mult &qt,
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- const DMASites &sites, std::vector<Mult> &q, int lmax);
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+ MultipoleShifter(const Vec3 &pos, Mult &qt, const DMASites &sites,
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+ std::vector<Mult> &q, int lmax);
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  void shift();
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  void shift_multipoles(const Mult &q1, int l1, int m1, Mult &q2, int m2,
@@ -29,9 +27,8 @@ private:
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  bool process_site(int k, int low, int t1, int t2, int lp1sq, double eps);
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  // Multipole shifting functionality (migrated from shiftq.cpp)
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- int estimate_largest_transferred_multipole(const Vec3 &pos,
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- const Mult &mult, int l, int m1,
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- int m2, double eps);
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+ int estimate_largest_transferred_multipole(const Vec3 &pos, const Mult &mult,
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+ int l, int m1, int m2, double eps);
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  Mat get_cplx_sh(const Vec3 &pos, int N);
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  Mat get_cplx_mults(const Mult &mult, int l1, int m1, int N);
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occpy/_occpy.cpython-310-darwin.so CHANGED
Binary file
{occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: occpy
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- Version: 0.7.6
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+ Version: 0.7.7
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  Summary: A library for quantum chemistry
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  Author-Email: Peter Spackman <peterspackman@fastmail.com>
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  Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
{occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/RECORD RENAMED
@@ -1,6 +1,6 @@
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  occpy/__init__.py,sha256=ixBUKxJdbfXcQs7cE6A6xWSHauwk_qM0pFkusM0aPPg,916
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- occpy/_occpy.cpython-310-darwin.so,sha256=3nHRUwoJwIOv1Si7E8tbtyhnZHKslXlryqINikmSLNs,52760040
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- bin/occ,sha256=l72SSOMvEXEPGf_hP-nSJy-_hF7SLuUUESe6NRLOyok,58913056
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+ occpy/_occpy.cpython-310-darwin.so,sha256=Si-U2ei_3Mn9axobJIFPemlBi1zhb5SAu2mtDKjPnRE,53901864
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+ bin/occ,sha256=Jr-KpVycMOlgw9WofxOCTKOlwyvl4hEiSCZTvzpbYuQ,60564160
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  include/occ/dma/dma.h,sha256=Sw1KFI29fxA6b0E-jYqjpSCpEMGDvMfON--anW2JVUI,1354
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  include/occ/dma/binomial.h,sha256=0sueanQSgWczerydP3V_revstF6DuFVVMA3z94gPtfw,1206
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  include/occ/dma/multipole_calculator.h,sha256=qSp8hh9SeneGMjmmPp4nWOcO-rKv2B_17watxoVNSls,2704
@@ -8,20 +8,21 @@ include/occ/dma/gauss_hermite.h,sha256=todMs0mwZokmz7ARNYSiG0vgwuiIXhBxWZ-j3iA7h
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  include/occ/dma/mult.h,sha256=XYFqw0delK2GHCUOMdIYRR6ZTwt5f4p-KnaP3cjdkwE,14964
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  include/occ/dma/linear_multipole_calculator.h,sha256=FndiedlzTUS79qlU47zvnESgRjVjAuLgtyUTDfArKzY,5392
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  include/occ/dma/linear_multipole_shifter.h,sha256=PqLUj3wrERGw8SNIGN54Ts4lwg8dAPCAbfmP9j66E4Y,5019
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- include/occ/dma/add_qlm.h,sha256=hKHoUCUjGCNYmkCUMeC7cBF0SRMZNcjFssqHAtDnPpQ,408
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- include/occ/dma/multipole_shifter.h,sha256=HiugbYhk3Us7iuoo8wlNIqTZYbezdym-x5t0rp2iL9k,1625
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+ include/occ/dma/add_qlm.h,sha256=68jLIugSd0ut_aDxhkY63OgrAOUIarHzNguolzliItw,396
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+ include/occ/dma/multipole_shifter.h,sha256=7Ejd2D8FKrQB9zXsf826Wohafqpq2trsFD-bNM2m-Us,1504
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  include/occ/dma/solid_harmonics.h,sha256=ViSsq_zpsBFgFa4dblzowjH_xNG7Q6qgv-4KcKvLYPM,152
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- occpy-0.7.6.dist-info/RECORD,,
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- occpy-0.7.6.dist-info/WHEEL,sha256=l0yg0PizYFZ7SqvHYx9havWj7y2KfJATCxx3uX2pRNI,120
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- occpy-0.7.6.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
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- occpy-0.7.6.dist-info/METADATA,sha256=IiuKGjUgS1e8qvSsCHEL7oTyy39w7YRg1w3G5TTtoQo,6733
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- occpy-0.7.6.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
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+ occpy-0.7.7.dist-info/RECORD,,
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+ occpy-0.7.7.dist-info/WHEEL,sha256=MUxCH3AFA3ml5Cb8CIUmtgFv6sjLaX4XfrJUcWqe4LQ,120
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+ occpy-0.7.7.dist-info/entry_points.txt,sha256=A4GiWZiBEsMWu1jDPAQiDe4HxoDYPNK4hEduZYG1oKg,52
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+ occpy-0.7.7.dist-info/METADATA,sha256=3sP78-GVXTIsbc8BoO5GWqEERJPgAnv5_mFvwfEK8DI,6733
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+ occpy-0.7.7.dist-info/licenses/LICENSE.txt,sha256=5fvmauGmRic38fyZZuc3YBBPEmgbYKVcRuCb1YLN7UU,781
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  share/occ/methods/dft_methods.json,sha256=2FjPZMh4785YKjHWYoQoG13FFo7SwnzwW_qGdE1sblI,5481
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  share/occ/solvent/dielectric_constants.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229
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  share/occ/solvent/dielectrics.json,sha256=E8otdtPhjmZDSOoXnSo2gsM8zV5KVXpt3C8aZ3qyxFM,4854
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  share/occ/solvent/smd.json,sha256=GMRldNjqknxVm9ROCDvDrfWhIc9FdIIjGhnAxQwT26c,49229
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  share/occ/solvent/draco.json,sha256=-xoJULrZ6pQX4GxYN-s3JsXpuwMnG_tlWp36LxRfhoY,13140
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  share/occ/basis/pcseg-0.json,sha256=qhglPPcgp61HOZK5RNL8HII79Yq7N5o8L_Ac6lGsxJE,166001
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+ share/occ/basis/def2-tzvp-rifit.json,sha256=HM5vHYBtB9iz7XcKLwfzoDIkzvb27e_qSD_zGqdgptE,698147
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  share/occ/basis/3-21g.json,sha256=NfvlvEwx4kvMhzx7W50hJ6aFIGRHrlSoQ4riFOQnTEw,264009
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  share/occ/basis/def2-tzvpd.json,sha256=lv9pORvpYJYEQi8aMvkOUjOMgOL62M7rlITA8x1OF40,758730
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  share/occ/basis/sap_grasp_small.json,sha256=bLyKEnZhvp2gOKtfAclrSwvj1EJm79XbFvE3AobEwxg,203881
@@ -35,6 +36,7 @@ share/occ/basis/def2-tzvppd.json,sha256=eQvcSkJQRBkJKiJKjxIAkopbSsbQNWudjNRtM-dB
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  share/occ/basis/def2-tzvpp.json,sha256=-eB5Ss9Y8z351kmPcVE2JWFdD9wFhShfoXYwRypUYLY,999686
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  share/occ/basis/pcseg-1.json,sha256=FWAn-t2bhH8bCVAoDpwZRSoJtAfdWofV9PwdV78YGf8,200970
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  share/occ/basis/aug-pcseg-3.json,sha256=mB6dW3c3OQju3GufISoy2XIy9yvS3XlVaSlv_syiSUQ,488436
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+ share/occ/basis/thakkar_original.json,sha256=iTlcyKH6cJH3TQITkeT9W3E8oUf-PiR4aOIfab6oOIc,759834
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  share/occ/basis/def2-mtzvpp-rij.json,sha256=iMc6ujPvWcKkaTfXPVToijFkZ4lH2GDydow7TQQaiqk,131825
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  share/occ/basis/def2-svp.json,sha256=_P6fkPsbiCRappOlp6YS5l40WssdfjvsRKk8Wl3z54E,796837
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  share/occ/basis/cc-pvtz.json,sha256=66FqJ4fCWKKrHw5wgY4iL8Ct3-RFPOQsk13_dUhaqIk,385699
@@ -53,7 +55,6 @@ share/occ/basis/cc-pv5z-jkfit.json,sha256=b8M1Pee7f_ttr99u_PDxCMcNMCGVqacO12k6uk
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  share/occ/basis/def2-svpd.json,sha256=oyvslqOhm8p0f9jOQd3RE1qdmRxwp9up4GYYEh1AIvM,631106
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  share/occ/basis/aug-pcseg-0.json,sha256=Oa1Rj7j4G5kViuPCwPyiypEsnwuu-PrJSCyC85SvF90,204161
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  share/occ/basis/cc-pvqz-f12.json,sha256=2HMhjLRh6Ud4bWs5_w6Y1KFlGlvkfHGE5azdW8B913s,254917
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- share/occ/basis/thakkar.json,sha256=iTlcyKH6cJH3TQITkeT9W3E8oUf-PiR4aOIfab6oOIc,759834
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  share/occ/basis/cc-pvdz-f12.json,sha256=7ibOqOcRI6s9CX0PBvPBrcKzFbFO6zsWr9-CHCx1VBM,141589
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  share/occ/basis/cc-pvdz.json,sha256=rZCSLByGXzQ9Ah4-x3DgrL5sKLkc1ZFVu3hdKbJRLyc,286107
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  share/occ/basis/pcseg-2.json,sha256=Mf7dUyKIrIFa2lN4ukjrsysd0gVdKel2Jvkvy1gRXQg,284458
{occpy-0.7.6.dist-info → occpy-0.7.7.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: scikit-build-core 0.11.4
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+ Generator: scikit-build-core 0.11.5
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  Root-Is-Purelib: false
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  Tag: cp310-cp310-macosx_10_15_universal2
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