Spack Test Release

More extensive cmake options (#123)

* More extensive cmake options.

* Better warning message.

* Removed custom test target

Older cmake versions complain about this usage.

Version 2.3

Version 2.3 is mostly a bug fix release.

Bug Fixes:

• Fixed linkage error that was present when using MPICH and GCC together.
• Fixed bug where unit tests would fail when not using the git repository.
• Fixed I/O when using the Cray compilers.

Miscellaneous:

• Fixed documentation errors.
• Made readmes easier to read when rendered.
• Removed some compilation noise.
• Improved unit test code by using join instead of + "/", and did various code reductions.

Special thanks to Jacob Leamer and Laura Ratcliff for their assistance with these bug fixes.

Version 2.2

This release is mainly bug fixes and usability improvements.

Bug fixes:

• Fixed a serious bug with file i/o when a small matrix is read by many processes
• Fixed a memory leak with the solver parameters
• Fixed a bug in complex matrices when you change a matrices's process grid
• Fixed a bug with matrix summation for edge case

Compilation:

• Compilation with NAG compiler

Code Cleanup:

• Moved code around for consistency
• Simplified matrix gather for debugging

Features:

• Automatic grid size (but it is not chosen in a particularly tuned way, this is simply for ease of use)
• Sanity checks for grid size

Version 2.1

Minor update version 2.1.

Features:

• Matrix maps for performing unitary operations on matrices.
• Matrix resize function.

Bug Fixes:

• Logger Deactivation.
• Added a destructor for solver parameters.
• Fixed example build instructions.

Build System:

• Simplified Mac target files.
• Better warnings.

Version 2.0

Version 2.0 adds two major features:

1. Support for complex matrices.

2. Support for multiple process grids.

In order to support these features, I made significant changes to the user interface. Please see the revised examples and documentation.

Version 1.3

Version 1.3 contains a number of improvements based on the help of Victor Yu of Duke University.

New Solvers:

• Canonical Purification of the Density Matrix
• Higher order solvers for the Square Root

Code Quality:

• Cmake installation script
• Removal of directory dependencies from CMake
• MPI Module for systems that don't support "USE MPI"
• Git Ignore files for examples

Documentation:

• Example of how to link to NTPoly from a Cmake project
• Clarifications about convergence of overlap matrix vs. density matrix

Bug Fixes:

• Process grid construction checks
• Process grid destructor (prevent communicator leak)
• Fixed yaml formatting bugs

Version 1.2.1

Improved build system.

Version 1.1

This new release contains some new features:

• Hermite Polynomials
• Geometry Optimization
• Pseudo Inverse
• Polar Decomposition
• Dense matrix optimizations

It also contains a lot of code cleanup, better documentation, and improved testing.

CPC-Submission

A version which will be submitted to computer physics communication.