Allows writing of Turbomole format with angstrom.#62
Allows writing of Turbomole format with angstrom.#62MtoLStoN merged 4 commits intogrimme-lab:mainfrom
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #62 +/- ##
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- Coverage 69.81% 69.79% -0.03%
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Files 64 64
Lines 8568 8618 +50
Branches 2552 2579 +27
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+ Hits 5982 6015 +33
+ Misses 784 782 -2
- Partials 1802 1821 +19 ☔ View full report in Codecov by Sentry. |
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Best would be to store the conversation factor in a separate variable and keep most of the code for writing the data groups the same. This avoids creating unnecessary code duplication.
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You are right, I thought about that too. However, there are a few additional things that differ between writing a normal coord and a coord file in angstrom form, other than just the conversion ($coord angs, and $lattice angs). This could be of course easily done with if clauses, but this would make the code a little bit harder to read. I therefore opted to do it this way in favor of code clarity. But we can also do it with fewer lines, if you prefer that. |
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
At the moment, mctc-lib allows reading of coord files in angstrom format (
$coord angs), but can not write these files. With this PR, mctc-lib will write$coord angsfiles if specified in the input.