occpy 0.5.7__cp310-cp310-macosx_10_15_universal2.whl

occpy/__init__.py

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+from ._occpy import setup_logging
+setup_logging(0)
+from ._occpy import *

occpy-0.5.7.dist-info/METADATA

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+Metadata-Version: 2.1
+Name: occpy
+Version: 0.5.7
+Summary: A library for quantum chemistry
+Author-Email: Peter Spackman <peterspackman@fastmail.com>
+Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
+Project-URL: Homepage, https://github.com/peterspackman/occ
+Requires-Python: >=3.8
+Requires-Dist: numpy
+Description-Content-Type: text/markdown
+License-File: LICENSE.txt
+
+# Open Computational Chemistry (OCC)
+<img src="https://github.com/peterspackman/occ/raw/main/docs/static/occ.png" width=640/>
+
+[![Build & Test](https://github.com/peterspackman/occ/actions/workflows/build_test.yml/badge.svg)](https://github.com/peterspackman/occ/actions/workflows/build_test.yml) 
+[![DOI](https://zenodo.org/badge/292276139.svg)](https://zenodo.org/doi/10.5281/zenodo.10703204)
+
+
+
+A next generation quantum chemistry and crystallography program and library.
+
+**Note**: occ is in early development, and is undergoing substantial changes regularly - it is not stable, and features are being added & developed rapidly.
+
+## Features
+
+### Quantum chemistry 
+
+Occ is already a fairly fully featured program for ground-state single point calculations in quantum chemistry, including:
+- Hartree-Fock (Restricted, Unrestricted and General Spinorbitals)
+- Density-Functional Theory (Restricted & Unrestricted Spinorbitals)
+    - The LDA, GGA and meta-GGA approximations are supported
+    - Global hybrid functionals (range-separated will be added in the future)
+- Density fitting (RI-JK) using an auxiliary basis for all above methods
+- Implicit solvation via SMD
+
+Seminumerical exchange (i.e. chain of spheres/COSX) has been implemented, but the performance is not yet good enough to be useful.
+
+Property calculations that are currently available
+- Molecular and atomic multipole moments up to hexadecapole (only Mulliken partitioning is implemented)
+- Electrostatic potential calculations
+- Electron density (of course)
+- CHELPG charges
+
+I've recently added an implementation of the XDM dispersion model, which will be properly interfaced and made convenient to use
+in the future.
+
+Not yet implemented:
+- Gradients (and optimization of geometries)
+- Perturbation theory (e.g. MP2)
+- Coupled-cluster methods
+
+### Crystal structures
+
+- Reading CIF files (via gemmi)
+- Fast periodic bond detection, generation of symmetry unique molecules, dimers and more...
+- CrystalExplorer model energies
+- Automatic direct space summation of lattice energies for neutral molecular crystals including Wolf summation.
+- Hirshfeld surfaces, and promolecule surfaces
+
+### Misc
+- Spherical harmonic transforms using FFTs
+- Molecular point group detection/determination
+- Reading/writing Gaussian fchk files (including MO normalization and reordering of basis functions)
+- Reading molden files (including MO normalization and reordering of basis functions)
+- Writing numpy `.npy` arrays
+- Reading QCSchema formatted JSON files.
+- Reading basic Gaussian input files
+- Marching cubes
+- Morton codes for linear-hashed octrees
+- Electronegativity equilibration method for charges
+
+First steps have been taken, with a proof of concept python interface for convenience & scripting using pybind11.
+
+## Compilation
+
+occ requires a compliant C++17 compiler e.g. GCC-10 or newer.
+
+### Dependencies
+
+occ makes use of the the following open source libraries:
+
+- [cxxopts](https://github.com/jarro2783/cxxopts)
+- [Eigen3](https://eigen.tuxfamily.org/)(`eigen3-dev`)
+- [fmt](https://github.com/fmtlib/fmt)
+- [gau2grid](https://github.com/dgasmith/gau2grid)
+- [gemmi](https://gemmi.readthedocs.io/)
+- [LBFGS++](https://lbfgspp.statr.me/)
+- [libcint](https://github.com/sunqm/libcint)
+- [libxc](http://www.tddft.org/programs/libxc/)
+- [nanoflann](https://github.com/jlblancoc/nanoflann)
+- [nlohmann/json](https://github.com/nlohmann/json)
+- [pocketFFT](https://github.com/hayguen/pocketfft)
+- [scnlib](https://github.com/eliaskosunen/scnlib)
+- [spdlog](https://github.com/gabime/spdlog)
+
+And for the library tests/benchmarks:
+
+- [catch2](https://github.com/catchorg/Catch2)
+
+
+### Getting the source code
+
+First clone the repository:
+```
+git clone https://github.com/peterspackman/occ.git
+```
+
+### Getting dependencies
+
+Most of the dependencies can be downloaded and compiled via [CPM](https://github.com/cpm-cmake/CPM.cmake),
+but you may wish to use system installed dependencies for `libxc` and `eigen3` which will be searched for by default.
+Note `occ` requires eigen version 3.4 or newer, which most operating systems do not package by default.
+
+### Caching dependency downloads
+
+If you wish to download and compile all dependencies, but you're a developer or want to avoid downloading
+the dependencies every new build, I'd recommend setting up a source cache for CPM
+via the environment variable `CPM_SOURCE_CACHE` e.g. adding the following to your environment.
+
+```
+export CPM_SOURCE_CACHE="$HOME/.cache/cpm"
+```
+
+#### 
+
+For building the repository I highly recommend using [ninja](https://ninja-build.org/) rather
+than make.
+
+Once the dependencies are installed, start an out-of-source build e.g.
+```
+mkdir build && cd build
+cmake .. -GNinja
+```
+
+**OR**, if you'd rather download all dependencies you could call cmake with:
+
+```
+cmake .. -GNinja \
+    -DUSE_SYSTEM_LIBXC=OFF \
+    -DUSE_SYSTEM_EIGEN=OFF
+```
+
+Generally, speedups can be achieved by allowing the compiler to optimize for your platform using `-march=native` or similar flags.
+
+Finally, to build the binary `occ`, running
+
+```
+ninja occ
+```
+
+will result in the binary being built under the `bin` directory wherever
+your build directory is located
+
+## Usage
+
+All following usage is a work in progress, expect significant changes
+constantly for the time-being while the exact input format is decided.
+
+### occ
+
+By default `occ -h` will print out its usage options, but basic usage
+given a geometry e.g. `h2o.xyz` format would be:
+
+```
+occ h2o.xyz b3lyp 6-31g
+```
+
+### Basis set locations
+*note* The path the `occ` will use to search for basis sets can be configured with the `OCC_BASIS_PATH` environment variable,
+or you can simply make the basis set available in your working directory.

occpy-0.5.7.dist-info/RECORD

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occpy-0.5.7.dist-info/WHEEL

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+Wheel-Version: 1.0
+Generator: scikit-build-core 0.8.1
+Root-Is-Purelib: false
+Tag: cp310-cp310-macosx_10_15_universal2
+

occpy-0.5.7.dist-info/licenses/LICENSE.txt

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+occ, a program for quantum chemistry & crystallography
+Copyright (C) 2023 Peter Spackman
+
+This program is free software: you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation, either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program.  If not, see <https://www.gnu.org/licenses/>.
+
+If you are interested in other licensing options, please contact the author.