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Update CHANGELOG.md

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CHANGELOG.md
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@ -12,42 +12,44 @@ since the last release.
### QMCPACK updates
* Improved population control during DMC equilibration. Reduces variance on larger runs.
* All particle move VMC and DMC algorithms enabled, tests added.
* Reptation Monte Carlo (RMC) enabled, tests added.
* Significantly improved AFQMC implementation.
* Added NiO based VMC and DMC performance tests and description in manual. Wavefunction files accessed via QMC_DATA.
* Added DMC tests with locality and t-moves aapproximations.
* Added AFQMC tests.
* Added test of real space QMC restart capabilities.
* Added tests for several estimators.
* Added unit test for DMC walker propagation, effective core potentials, OhmmsPETE.
* To avoid filesystem limitations, QMC_SYMLINK_TEST_FILES can be set to symlink (1) or copy test files (0).
* Status of t-moves now printed.
* Fixed mixed precision Ceperley force evaluation.
* Many updated tests to improve statistical reliability. Removed flux estimator from short tests because they were not reliable enough.
* Tests that rely on non-standard python modules that are not available are skipped.
* Error trap jastrow factors with cutoff radii larger than Wigner Seitz radius.
* Bugfix: 2-body jastrow on GPU with no alternate spin particles.
* Support for measuring test coverage and performing coverage runs with cmake and ctest.
* Support for GCC7 and IBM XL compiler.
* SummitDev IBM Minsky build recipe (Power8 + NVIDIA Pascal P100 GPUs).
* Significantly updated optimizer description in manual, including excited state optimization.
* Added description of using Intel MKL with non-Intel compilers in manual.
* Added description of MPIEXEC and MPIEXEC_NUMPROCS_FLAG to manual for systems where MPI runner is non-standard.
* Updated labs with correct pseudopotentials, basis set files.
* Many updated error messages and warnings.
* All particle move VMC and DMC algorithms enabled, tests added
* Reptation Monte Carlo (RMC) enabled, tests added
* Significantly improved AFQMC implementation
* Added NiO based VMC and DMC performance tests and description in manual. Files accessed via QMC_DATA
* Added DMC tests with locality and t-moves aapproximations
* Added AFQMC tests
* Added test of real space QMC restart capabilities
* Added tests for several estimators
* Added unit test for DMC walker propagation, effective core potentials, OhmmsPETE
* To avoid filesystem limitations, QMC_SYMLINK_TEST_FILES can be set to symlink (1) or copy test files (0)
* Status of t-moves now printed
* Fixed mixed precision Ceperley force evaluation
* Many updated tests to improve statistical reliability. Removed flux estimator from short tests because they were not reliable enough
* Tests that rely on non-standard python modules that are not available are skipped
* Error trap jastrow factors with cutoff radii larger than Wigner Seitz radius
* Bugfix: 2-body jastrow on GPU with no alternate spin particles
* Support for measuring test coverage and performing coverage runs with cmake and ctest
* Support for GCC7 and IBM XL compiler
* SummitDev IBM Minsky build recipe (Power8 + NVIDIA Pascal P100 GPUs)
* Significantly updated optimizer description in manual, including excited state optimization
* Added description of using Intel MKL with non-Intel compilers in manual
* Added description of MPIEXEC and MPIEXEC_NUMPROCS_FLAG to manual for systems where MPI runner is non-standard
* Updated labs with correct pseudopotentials, basis set files
* Many updated error messages and warnings
### Known problems
* AFQMC without MKL will fail. e.g. short-afqmc-N2_vdz-4-1 test fails.
* AFQMC without MKL will fail, e.g. short-afqmc-N2_vdz-4-1 test fails.
### NEXUS updates
* Improved tilematrix implementation for improved cell selection amongst possible supercells.
* Better consistency checks.
* Bugfix: forbid bundling simulations that depend on each other.
* Bugfix: fix for net_spin="low" in generate_physical_system.
* Bugfix: parallel pw2qmcpack workflows.
* Improved selection algorithm to obtain optimally tiled supercells
* Support for parallel pw2qmcpack workflows
* Support for HPC resources at the Leibniz Supercomputing Center
* Better consistency checks for the Structure class
* Bugfix: forbid job bundling for simulations that depend on each other
* Bugfix: correctly select low spin polarization in primitive and tiled (net_spin="low" option)
## [3.0.0] - 2017-01-30