Revision history for HackaMol
0.036 2016-02-25 21:26:20-05:00 America/Indiana/Indianapolis
* added read_string_atoms and read_string_mol... for reading molecules from in memory strings!!!
0.035 2016-02-08 14:14:20-05:00 America/Indiana/Indianapolis
* minor fix to remove the Data::Structure::Util dependency (Thank you Slaven Rezic!!)
0.034 2016-02-08 10:43:34-05:00 America/Indiana/Indianapolis
* storage is pulled for now
0.033 2016-02-05 11:28:45-05:00 America/Indiana/Indianapolis
* added pdb_rename to group
0.032 2015-06-17 13:51:01-04:00 America/Indiana/Indianapolis
* fixed bug in molecule->charge
* add method group_rot to HackaMol.pm
0.031 2015-06-08 13:04:53-04:00 America/Indiana/Indianapolis
* improve the printing of pdbs for atom names of 1-3 characters
0.030 2015-06-05 13:58:12-04:00 America/Indiana/Indianapolis
* another another quick fix to get tests to pass
0.029 2015-06-05 10:05:29-04:00 America/Indiana/Indianapolis
* another quick fix to get tests to pass
0.028 2015-06-03 09:59:15-04:00 America/Indiana/Indianapolis
* added is_fixed attribute to AtomGroupRole.
* test coverage has fallen to 85%
0.027 2015-06-02 16:38:50-04:00 America/Indiana/Indianapolis
* added a new simple YAML molecular format #16 on github.
0.026 2015-06-02 11:11:45-04:00 America/Indiana/Indianapolis
* allow charge method to set the current charge for molecules
* charge method now returns 0 if no charges set for atoms or molecules
* see #15 on github
0.025 2015-05-26 20:55:25-04:00 America/Indiana/Indianapolis
* minor fixes to testing filenames
* charge defaults to 0
0.024 2015-05-25 11:56:05-04:00 America/Indiana/Indianapolis
* minor fixes to testing filenames
0.023 2015-05-22 23:07:08-04:00 America/Indiana/Indianapolis
* HackaMol::Molecule atomgroups -> groups
* a molecule can now be built from a list of groups. e.g. HackaMol::Molecule->new(groups=>[@groups])
0.022 2015-05-22 15:03:09-04:00 America/Indiana/Indianapolis
* added a bunch of array traits to the AtomGroupRole
* fixed Zmatrix Reader bug
0.021 2015-05-18 22:15:52-04:00 America/Indiana/Indianapolis
* Mixing in Moo::Roles where possible to allow speedy extensions.
see how it works with mixed Moose/Moo
* Better warnings from the Zmatrix reader--- still no tests and bad POD
* Fix links in POD
0.020 2015-05-15 14:37:36-04:00 America/Indiana/Indianapolis
* Fix bug in Zmatrix reader
0.019 2015-05-14 23:22:44-04:00 America/Indiana/Indianapolis
* Minor fix and added the method pdbid_mol
0.018 2015-05-14 14:23:22-04:00 America/Indiana/Indianapolis
* simplify atoms_bin in AtomGroupRole
* Rework POD for HackaMol.pm
* support for Z-matrix reading
0.017 2015-02-27 09:15:16-05:00 America/Indiana/Indianapolis
0.016 2015-02-26 21:41:39-05:00 America/Indiana/Indianapolis
* dist.ini dependencies again
0.015 2015-02-26 15:25:55-05:00 America/Indiana/Indianapolis
* Fix dist.ini dependencies for testing lib versions
* minor test improvements
0.014 2015-02-17 22:33:21-05:00 America/Indiana/Indianapolis
* added FileFetchRole that uses LWP to get and getstore files from pdb.org
* notebooks
0.013 2015-02-01 20:13:47-05:00 America/New_York
* fixed t/HackaMol-DirRole.t for windows installs
0.012 2015-01-19 15:47:59-05:00 America/Indiana/Indianapolis
* fixed the github link for metacpan.
0.011 2015-01-19 15:26:19-05:00 America/Indiana/Indianapolis
* fixed version issue using dzil.
0.01 2015-01-12 16:31:52-05:00 America/Indiana/Indianapolis
* first release: 0.01
0.00_22 2015-01-02 11:04:34-05:00 America/Indiana/Indianapolis
* reorganize examples. Still need more
* reformat TODO list to follow P5 conventions
0.00_21 2014-07-25 13:29:06-04:00 America/Indiana/Indianapolis
* adjusted defaults on PdbRole attributes
* energy_func no longer return 0 without calculation for default force constant params
* energy_func -> efunc rename
0.00_20 2014-05-27 20:41:40EDT-0400 America/New_York
* added fix_serial method to AtomGroupRole
* find_disulfide_bonds generalized to work with nonprotein sulfurs
* GSSG examples added
0.00_19 2014-05-04 20:48:54EDT-0400 America/New_York
* examples are reorganized, still not organized enough #TODO
* PathRole files are now 'rw'. The 'rw' is hard to resist
0.00_18 2014-04-23 14:15:49EDT-0400 America/New_York
* merged FileRole and ScratchRole into PathRole
0.00_17 2014-04-23 10:46:53EDT-0400 America/New_York
* switched FileRole and ScratchRole over to MooseX::Types::Path::Tiny
0.00_16 2014-04-22 14:27:46EDT-0400 America/New_York
* added FileRole for managing files. Loaded into HackaMol.pm builder
* added ExeRole for managing executables. Loaded into HackaMol.pm builder. Limited functionality
can/should be tested with scripts that run exe, capture output, etc. use Capture::Tiny
0.00_15 2014-04-20 20:54:36EDT-0400 America/New_York
* minor update test for scratchrole
0.00_14 2014-04-17 21:07:40EDT-0400 America/New_York
* added ScratchRole for managing directories. Available in HackaMol builder
0.00_13 2014-04-15 22:09:31EDT-0400 America/New_York
* added hush_read to MolReadRole
* added MooseX::StrictConstructor to classes
0.00_12 2014-04-07 10:48:37EDT-0400 America/New_York
* added aa321 to PdbRole; gens 1-letter aa code from resname
0.00_11 2014-04-02 16:46:03EDT-0400 America/New_York
* minor fix for pdbqt reading: A -> C
0.00_10 2014-04-02 15:27:08EDT-0400 America/New_York
* AtomGroupRole adjustments:
- added print_pdb_ts and print_xyz_ts for printing many configs
- improved tmax method
0.00_09 2014-04-01 17:46:14EDT-0400 America/New_York
* PDB reading will atom->is_dirty if the element(s) unknown. Carp warning
* added minimal pdbqt reading (i.e. no branch info pulled)
0.00_08 2014-02-20 14:53:19 America/New_York
* improve PDB reading and writing
* for PDB guess element from atom name
0.00_07 2013-11-19 22:57:36 America/New_York
* Reduced size of test directory
* Improved reading of PDBs with multiple (sometimes erroneous) models
0.00_06 2013-11-18 21:28:05 America/New_York
* Added find_disulfides to HackaMol.pm
* Added read_file_mol to HackaMol.pm
* Added read_file_append_mol to HackaMol.pm
* Adjusted reading and writing of PDB files
0.00_05 2013-10-02 16:19:31 America/New_York
* Adjusted builders in HackaMol.pm added pdb_print for groups
0.00_04 2013-09-20 06:56:56 America/New_York
* Fixing one test that needs recent MVR to work
0.00_03 2013-09-19 21:51:03 America/New_York
* Fixing POD and tests further
0.00_02 2013-09-19 16:53:36 America/New_York
* Fixing POD and tests based on how things look and cpantesters
0.00_01 2013-09-18 23:46:53 America/New_York
* First Devel release