Commits · master · Stefan Kesselheim / Ase

25 Nov, 2020 6 commits
- Merge branch 'lammpslib-tests-potential-files' into 'master' · 0d0fcc54
  Ask Hjorth Larsen authored Nov 25, 2020
```
TST: Make calc factory for lammpslib

See merge request ase/ase!1863
```
  0d0fcc54
- Merge branch 'mjwaters-master-patch-91923' into 'master' · ebbb4939
  Ask Hjorth Larsen authored Nov 25, 2020
```
Possible typo: 'taupar' should be 'ntaupar'

See merge request ase/ase!2151
```
  ebbb4939
- Merge branch 'use-metadata-for-browsing-db' into 'master' · e053d248
  Jens Jørgen Mortensen authored Nov 25, 2020
```
Use db.metadata when browsing db-file

See merge request ase/ase!2187
```
  e053d248
- Update tab-completion · b3416459
  Jens Jørgen Mortensen authored Nov 25, 2020
  
  b3416459
- Merge branch 'fix-favicon-problem' into 'master' · 75af1d29
  Jens Jørgen Mortensen authored Nov 25, 2020
```
Fix favicon.ico problem

See merge request ase/ase!2186
```
  75af1d29
- Remove old and unused --metadata-from-python-script option · 76d4e092
  Jens Jørgen Mortensen authored Nov 25, 2020
  
  76d4e092
24 Nov, 2020 1 commit
- Merge branch 'master' into 'lammpslib-tests-potential-files' · 40d3b885
  Daniel S. Karls authored Nov 24, 2020
```
# Conflicts:
#   ase/test/factories.py
```
  40d3b885
23 Nov, 2020 27 commits
- Update ase/calculators/vasp/create_input.py · db4ee279
  Michael Waters authored Nov 23, 2020
  
  db4ee279
- Merge branch 'close-even-more-files-correctly' into 'master' · 9a18bb58
  Ask Hjorth Larsen authored Nov 23, 2020
```
Close even more files correctly

See merge request ase/ase!2191
```
  9a18bb58
- improve file handling in many tests · 515a2f85
  Ask Hjorth Larsen authored Nov 23, 2020
  
  515a2f85
- close files in several tests · fec35521
  Ask Hjorth Larsen authored Nov 23, 2020
  
  fec35521
- use exitstack in jsondb · 518d5007
  Ask Hjorth Larsen authored Nov 23, 2020
  
  518d5007
- use exitstack in autoneb · 8c948e8f
  Ask Hjorth Larsen authored Nov 23, 2020
  
  8c948e8f
- python3.6 compatibility · f66eb066
  Ask Hjorth Larsen authored Nov 23, 2020
  
  f66eb066
- Merge branch 'fix_asap_import' into 'master' · 22d8e349
  Ask Hjorth Larsen authored Nov 23, 2020
```
Make Asap work if ASE is imported before Asap.

See merge request ase/ase!2188
```
  22d8e349
- Merge branch 'remove-old-pickle-stuff' into 'master' · 7d05899a
  Ask Hjorth Larsen authored Nov 23, 2020
```
Avoid pickle in multiple places

See merge request ase/ase!2128
```
  7d05899a
- Merge branch 'master' into remove-old-pickle-stuff · 217b2e1c
  Ask Hjorth Larsen authored Nov 23, 2020
  
  217b2e1c
- Merge branch 'remove_pickle_from_bundle' into 'master' · 40b3a10c
  Ask Hjorth Larsen authored Nov 23, 2020
```
Remove obsolete and unsafe pickle support from BundleTrajectory.

See merge request ase/ase!2189
```
  40b3a10c
- Remove unused variable. · c3223a6b
  Jakob Schiotz authored Nov 23, 2020
  
  c3223a6b
- Add fix for latest released Asap, as a new Asap release must await a new ASE. · ffeb01ba
  Jakob Schiotz authored Nov 23, 2020
  
  ffeb01ba
- Remove obsolete and unsafe pickle support from BundleTrajectory. · b5bc24a6
  Jakob Schiotz authored Nov 23, 2020
```
Refers to #707.

This may conflict with !2128, I'll update !2128 as soon as this has been merged.
```
  b5bc24a6
- Make Asap work if ASE is imported before Asap. · b613486c
  Jakob Schiotz authored Nov 23, 2020
  
  b613486c
- MYPY · 899f94fa
  Jens Jørgen Mortensen authored Nov 23, 2020
  
  899f94fa
- DOCS · 408282e9
  Jens Jørgen Mortensen authored Nov 23, 2020
  
  408282e9
- Use db.metadata when browsing db-file · 220d89d9
  Jens Jørgen Mortensen authored Nov 23, 2020
  
  220d89d9
- Fix favicon.ico problem · d08ccc29
  Jens Jørgen Mortensen authored Nov 23, 2020
  
  d08ccc29
- fix file handling in mdlogger and minima hopping · 11de5092
  Ask Hjorth Larsen authored Nov 23, 2020
  
  11de5092
- fix file closing in several places · b2dcdc54
  Ask Hjorth Larsen authored Nov 23, 2020
  
  b2dcdc54
- fix more file handling inside tests · 91a63de4
  Ask Hjorth Larsen authored Nov 23, 2020
  
  91a63de4
- fix more file handling · 37b8298c
  Ask Hjorth Larsen authored Nov 23, 2020
  
  37b8298c
- close files correctly · 5a3299a6
  Ask Hjorth Larsen authored Nov 23, 2020
  
  5a3299a6
- ensure files are closed correctly with opls · 9ff67ce0
  Ask Hjorth Larsen authored Nov 23, 2020
  
  9ff67ce0
- use context manager · e088bfa4
  Ask Hjorth Larsen authored Nov 23, 2020
  
  e088bfa4
- Merge branch 'contextmanagers-for-file-handling' into 'master' · 94567b08
  Ask Hjorth Larsen authored Nov 23, 2020
```
Contextmanagers to guarantee correct file closing on Dynamics

See merge request ase/ase!2185
```
  94567b08
22 Nov, 2020 3 commits
- flakes · 75314d06
  Ask Hjorth Larsen authored Nov 22, 2020
  
  75314d06
- fix bad varname · c810da67
  Ask Hjorth Larsen authored Nov 22, 2020
  
  c810da67
- Merge branch 'master' into contextmanagers-for-file-handling · 69da8891
  Ask Hjorth Larsen authored Nov 22, 2020
  
  69da8891
20 Nov, 2020 3 commits
- Merge branch 'tests-cleanup-fdf' into 'master' · dba037f6
  Ask Hjorth Larsen authored Nov 20, 2020
```
FDF: Tests + minor cleanup

See merge request ase/ase!2184
```
  dba037f6
- fix flake and bad function name · c51cfc3d
  Ask Hjorth Larsen authored Nov 20, 2020
  
  c51cfc3d
- Merge branch 'master' into tests-cleanup-fdf · d1ce48ff
  Ask Hjorth Larsen authored Nov 20, 2020
  
  d1ce48ff