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# 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
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