mddatasetbuilder

v1.2.13 (2019-09-23)

🐛 Bug Fixes

• detect ring bug (https://github.com/njzjz/mddatasetbuilder/commit/fcba589d5a578230f9dceeddc98cb6622fecb3f1) by Jinzhe Zeng

v1.2.12...v1.2.13

v1.2.12 (2019-09-12)

🐛 Bug Fixes

• set bond order of am (https://github.com/njzjz/mddatasetbuilder/commit/0b19048b2106fa0454c7d7fef16e97529cd5f498) by Jinzhe Zeng

v1.2.11...v1.2.12

v1.2.11 (2019-07-23)

🐛 Bug Fixes

• bugfix (https://github.com/njzjz/mddatasetbuilder/commit/2f50fb79707b26503f44dbd214424c8ed246b904) by Jinzhe Zeng

v1.2.10...v1.2.11

v1.2.10 (2019-07-22)

🐛 Bug Fixes

• bug && typo (https://github.com/njzjz/mddatasetbuilder/commit/aff4815e53bc1d00b66bf1c84aa8322fcc1943ae) by Jinzhe Zeng

v1.2.9...v1.2.10

v1.2.9 (2019-07-20)

🐛 Bug Fixes

• dump atom_pref (https://github.com/njzjz/mddatasetbuilder/commit/26f7428aa4da8946c25c392fbc1b5c4b3fd43376) by Jinzhe Zeng

v1.2.8...v1.2.9

v1.2.8 (2019-07-19)

🐛 Bug Fixes

• work with new deepmd-kit (https://github.com/njzjz/mddatasetbuilder/commit/9677d681533583645b587f67526ff27788f98bec) by Jinzhe Zeng
• ase 3.18.0 breaks the behavior (#70) (https://github.com/njzjz/mddatasetbuilder/commit/ec455f6b444d74f3c49500294b50b987474e3e18) by Jinzhe Zeng

v1.2.7...v1.2.8

v1.2.7 (2019-07-19)

🐛 Bug Fixes

• ase 3.18.0 breaks the behavior (https://github.com/njzjz/mddatasetbuilder/commit/15a427f66207b0d3cf4611fb1e217b6fb971b3b2) by Jinzhe Zeng

v1.2.6...v1.2.7

v1.2.6 (2019-07-11)

🐛 Bug Fixes

• rewrite _clusterdatas (https://github.com/njzjz/mddatasetbuilder/commit/4b934b84f587a20b56fc7dd66da5bf6794b4c479) by Jinzhe Zeng

v1.2.5...v1.2.6

v1.2.5 (2019-07-07)

🐛 Bug Fixes

• rewrite gaussian files (https://github.com/njzjz/mddatasetbuilder/commit/fa0155b9c6d786f0ef4e396347d4e596ba652e41) by Jinzhe Zeng

v1.2.4...v1.2.5

v1.2.4 (2019-07-07)

🐛 Bug Fixes

• apply PBC to bonds detected by OpenBabel (https://github.com/njzjz/mddatasetbuilder/commit/abb9b2345e037396cb5303ee693b659ba8df365a) by Jinzhe Zeng

v1.2.3...v1.2.4

v1.2.3 (2019-05-16)

🐛 Bug Fixes

• add tokens (https://github.com/njzjz/mddatasetbuilder/commit/67436cadb849c3560a71bfa65de3c7f885baa1b2) by Jinzhe Zeng

v1.2.2...v1.2.3

v1.2.2 (2019-05-15)

🐛 Bug Fixes

• store out files instead of log files (https://github.com/njzjz/mddatasetbuilder/commit/4cb6bb484bf461bfbac6c1e88c6f7feb111f7f01) by Jinzhe Zeng
• update .gitignore (https://github.com/njzjz/mddatasetbuilder/commit/96e9ce125240b9c394f9c836285c447a937f8245) by Jinzhe Zeng
• revert (https://github.com/njzjz/mddatasetbuilder/commit/e4369d2c0db498c325654786cfe20d053b68dfe5) by Jinzhe Zeng

v1.2.1...v1.2.2

v1.2.1 (2019-04-16)

🐛 Bug Fixes

• add tqdm for prepare deepmd data (https://github.com/njzjz/mddatasetbuilder/commit/960ca585a356cb38365db0062921805c89885bfa) by Jinzhe Zeng
• use multiprocessing (https://github.com/njzjz/mddatasetbuilder/commit/4fd030db7e81da90a4eed7bcc20bdc30a5e3e02d) by Jinzhe Zeng

v1.2.0...v1.2.1

v1.2.0 (2019-04-13)

🎉 New Features

• add support of reading dump files (https://github.com/njzjz/mddatasetbuilder/commit/b02ba26183d6cf53f1069996cca3dfdabcf9b0dc) by Jinzhe Zeng

🐛 Bug Fixes

• typo (https://github.com/njzjz/mddatasetbuilder/commit/228affe37ac426ebe75e38a75df2974dbe30d76e) by Jinzhe Zeng
• typo (https://github.com/njzjz/mddatasetbuilder/commit/e88b66e52ee73197e79ce84478824139f06d83a9) by Jinzhe Zeng

v1.1.13...v1.2.0

v1.1.13 (2019-04-01)

🐛 Bug Fixes

• remove py36 test (https://github.com/njzjz/mddatasetbuilder/commit/8bcd1c5e14c972183c0808860ee93f43fc90c8a6) by Jinzhe Zeng

v1.1.12...v1.1.13

v1.1.12 (2019-02-26)

🐛 Bug Fixes

• bugfix? (https://github.com/njzjz/mddatasetbuilder/commit/c4bf2ad1aad417906c29b5add233620e2f864aa9) by Jinzhe Zeng

v1.1.11...v1.1.12

v1.1.11 (2019-02-25)

🐛 Bug Fixes

• bugfix (https://github.com/njzjz/mddatasetbuilder/commit/724ad9b682394100c4aba84e59e143e4cbb3aa19) by Jinzhe Zeng

v1.1.10...v1.1.11

v1.1.10 (2019-02-21)

🐛 Bug Fixes

• bugfix (https://github.com/njzjz/mddatasetbuilder/commit/87bc46c8d81c4e3d404cc89a83f3f193069c16eb) by Jinzhe Zeng
• bugfix (https://github.com/njzjz/mddatasetbuilder/commit/f72720fb733039a5c4a6ed6706764d5c6a968f2e) by Jinzhe Zeng

v1.1.9...v1.1.10

v1.1.9 (2019-02-15)

🐛 Bug Fixes

• performance (https://github.com/njzjz/mddatasetbuilder/commit/f295be3440d63664e21daa523d1e908e4bd92dd9) by Jinzhe Zeng
• performance (https://github.com/njzjz/mddatasetbuilder/commit/1b74a7910e35f79e93ab1132565ba5f0df632148) by Jinzhe Zeng
• cython (https://github.com/njzjz/mddatasetbuilder/commit/9f93e78f1c502540474121beddd4db7ca4f86601) by Jinzhe Zeng
• bugfix (https://github.com/njzjz/mddatasetbuilder/commit/93f12c14e658722e3b2900999e19976efa4d1270) by Jinzhe Zeng
• bugfix (https://github.com/njzjz/mddatasetbuilder/commit/31dd662b0d3653f3d34eb2330547f4d2b6c82da9) by Jinzhe Zeng

v1.1.8...v1.1.9

v1.1.8 (2019-02-05)

🐛 Bug Fixes

• test (https://github.com/njzjz/mddatasetbuilder/commit/de5dc56442b008aa05da608e4f6542c4eee398d1) by Jinzhe Zeng

v1.1.7...v1.1.8