changelog.txt

# GoodVibes changelog

## 3.0.1
- Symmetry entropy correction included for Windows, macOS and Linux operating systems

## 3.0.0 

2019-07-22

### Added

- Writes thermochemical data to .CSV
- Quasi-harmonic enthalpy correction implementation (applies to zeolitic systems, as per Head-Gordon et al.)
- Checks for similar level of theory, program version, solvation, 
    detection of potential duplicates, linear molecules, valid transition states,
    and empirical dispersion for frequency and single-point calculations
- Correction for entropy based on solvent molecule standard concentration 
- Correction to free energy related to multiple accessible conformers in potential energy surface
- Graphing of potential energy surface 
- Using temperature intervals with potential energy surface calculations
- Using temperature intervals with COSMO-RS interval calculations
- Correction to entropy related to molecular symmetry
- Selectivity calculations for %ee, er, dr
- Ability to convert low-lying imaginary frequencies to positive values
- Method for detecting duplicate structures, exclusion from potential further Boltzmann weighting

### Fixed

- Temperature interval works with single point calculation energy files

### Improved 

- Updated vibrational scaling-factors based on Truhlar's database
- More methods working better together
		- Can use --spc with --cosmo
		- Can use --spc with --cosmo_int
		- Can use --ti with --pes
		- Can use --ti with --spc
- Added more helpful/relevant error messages
- Minor Pythonic speed enhancements
- Test cases for implemented methods
- More comments!

## 2.0.3

2018-09-26

- Imaginary frequency analysis
- Boltzmann weighting
- Selectivity prediction from multiple structures
- Improved printing including CSV option
- Total CPU time from all calculations, including single points
- Single point corrections include Orca output
- reads COSMO-RS solvation free energies
- collected xyz output
- installation via pip install goodvibes
- installation via conda -c patonlab goodvibes

## 2.0.2

2018-05-16

### Fixed 

- run as python -m goodvibes

## 2.0.1

2017-09-04

### Added

- Supports external single point energies (Gaussian or Orca)
- Writes Cartesians to xyz file

## 1.0.2

2017-08-10

### Added

- Automatically detects level of theory and applies scaling-factor from Truhlar's database
- Supports linked jobs containing single point energies
- GoodVibes.py -h now prints out all available options

### Improved

- More pythonic
- Fixed monoatomic species
- Minor fixes to output formatting